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ASINEX-ZINC04984412

 MMsINC code: MMs00422181
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1NCC2N(C(C1)CCC2)CC(=O)NCc1ccccc1
InChI:   InChI=1/C17H23N3O2/c21-16-9-14-7-4-8-15(11-19-16)20(14)12-17(22)18-10-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,18,22)(H,19,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.38638  SlogP: 1.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889289  Sterimol/B1: 3.18918  Sterimol/B2: 3.94111  Sterimol/B3: 4.03377
  Sterimol/B4: 4.54968  Sterimol/L: 16.9307 
 
 Surface and Volume Properties
  Accessible surface: 543.331  Positive charged surface: 369.463  Negative charged surface: 173.868  Volume: 294.625
  Hydrophobic surface: 438.93  Hydrophilic surface: 104.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00422182
ASINEX-ZINC04984412