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ASINEX-ZINC04993389

 MMsINC code: MMs00425989
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C1C2=C(N=C(C)C(C(=O)Nc3ccccc3C)C2c2ccc(cc2)C)CCC1
InChI:   InChI=1/C25H26N2O2/c1-15-11-13-18(14-12-15)23-22(25(29)27-19-8-5-4-7-16(19)2)17(3)26-20-9-6-10-21(28)24(20)23/h4-5,7-8,11-14,22-23H,6,9-10H2,1-3H3,(H,27,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.29085  SlogP: 5.12354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13468  Sterimol/B1: 2.99022  Sterimol/B2: 3.95939  Sterimol/B3: 5.1513
  Sterimol/B4: 8.58804  Sterimol/L: 17.3578 
 
 Surface and Volume Properties
  Accessible surface: 656.568  Positive charged surface: 400.944  Negative charged surface: 255.623  Volume: 387.625
  Hydrophobic surface: 606.868  Hydrophilic surface: 49.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00425992
ASINEX-ZINC04993389


MMs00425990
ASINEX-ZINC04993389


MMs00425991
ASINEX-ZINC04993389