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ASINEX-ZINC04998871

 MMsINC code: MMs00427969
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)Nc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O3/c1-16-4-6-20(7-5-16)27-15-18(13-21(27)28)23(30)26-11-8-17(9-12-26)22(29)25-19-3-2-10-24-14-19/h2-7,10,14,17-18H,8-9,11-13,15H2,1H3,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -2.85587  SlogP: 2.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398982  Sterimol/B1: 3.22321  Sterimol/B2: 3.74124  Sterimol/B3: 4.2474
  Sterimol/B4: 5.3433  Sterimol/L: 22.9931 
 
 Surface and Volume Properties
  Accessible surface: 688.622  Positive charged surface: 471.673  Negative charged surface: 216.95  Volume: 390.625
  Hydrophobic surface: 581.406  Hydrophilic surface: 107.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.