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ASINEX-ZINC04993389

 MMsINC code: MMs00425991
Type: Tautomer
Formula: C25H26N2O2
SMILES:   O=C1C2C(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/h4-5,7-9,11-14,22-24H,6,10H2,1-3H3,(H,27,29)/t22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.83597  SlogP: 4.97944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140468  Sterimol/B1: 2.48651  Sterimol/B2: 3.3489  Sterimol/B3: 5.91412
  Sterimol/B4: 7.45774  Sterimol/L: 16.9742 
 
 Surface and Volume Properties
  Accessible surface: 634.037  Positive charged surface: 392.55  Negative charged surface: 241.486  Volume: 386.75
  Hydrophobic surface: 564.348  Hydrophilic surface: 69.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00425989
ASINEX-ZINC04993389