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ASINEX-ZINC04487603

 MMsINC code: MMs00341218
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1NC2C(NC1CC(=O)NCc1ccccc1)CCCC2
InChI:   InChI=1/C17H23N3O2/c21-16(18-11-12-6-2-1-3-7-12)10-15-17(22)20-14-9-5-4-8-13(14)19-15/h1-3,6-7,13-15,19H,4-5,8-11H2,(H,18,21)(H,20,22)/t13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.4572  SlogP: 1.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456278  Sterimol/B1: 2.95085  Sterimol/B2: 4.02731  Sterimol/B3: 4.10877
  Sterimol/B4: 5.29908  Sterimol/L: 18.2264 
 
 Surface and Volume Properties
  Accessible surface: 571.571  Positive charged surface: 394.949  Negative charged surface: 176.622  Volume: 301.375
  Hydrophobic surface: 453.753  Hydrophilic surface: 117.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.