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ASINEX-ZINC00814231

 MMsINC code: MMs00177483
Type: Neutral
Formula: C20H22N4O3
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C20H22N4O3/c1-11-8-16-17(9-12(11)2)24-20(27)18(23-16)10-19(26)22-15-6-4-14(5-7-15)21-13(3)25/h4-9,18,23H,10H2,1-3H3,(H,21,25)(H,22,26)(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.56791  SlogP: 3.02324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532304  Sterimol/B1: 1.969  Sterimol/B2: 2.84355  Sterimol/B3: 4.65929
  Sterimol/B4: 9.39297  Sterimol/L: 18.674 
 
 Surface and Volume Properties
  Accessible surface: 642.904  Positive charged surface: 403.766  Negative charged surface: 239.138  Volume: 347.5
  Hydrophobic surface: 473.374  Hydrophilic surface: 169.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.