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ASINEX-ZINC01347000

MMsINC code: MMs00242121

Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(NCC(C)C)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H25N3O2/c1-12(2)11-18-16(21)15-5-4-10-20(15)17(22)19-14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -3.25182  SlogP: 2.76352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668027  Sterimol/B1: 2.33709  Sterimol/B2: 3.30474  Sterimol/B3: 3.53929
  Sterimol/B4: 9.10283  Sterimol/L: 16.7342 
 
 Surface and Volume Properties
  Accessible surface: 607.677  Positive charged surface: 418.601  Negative charged surface: 189.077  Volume: 313.25
  Hydrophobic surface: 511.07  Hydrophilic surface: 96.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.