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ASINEX-ZINC04133342

 MMsINC code: MMs00309045
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1Nc2c(C=C1CN(CCCO)C(=O)Nc1ccccc1)cc(cc2)CC
InChI:   InChI=1/C22H25N3O3/c1-2-16-9-10-20-17(13-16)14-18(21(27)24-20)15-25(11-6-12-26)22(28)23-19-7-4-3-5-8-19/h3-5,7-10,13-14,26H,2,6,11-12,15H2,1H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.94481  SlogP: 3.50097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843622  Sterimol/B1: 3.1235  Sterimol/B2: 4.68674  Sterimol/B3: 5.42059
  Sterimol/B4: 7.63697  Sterimol/L: 16.2223 
 
 Surface and Volume Properties
  Accessible surface: 681.047  Positive charged surface: 446.708  Negative charged surface: 234.34  Volume: 371.625
  Hydrophobic surface: 523.292  Hydrophilic surface: 157.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.