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ASINEX-ZINC01341882

 MMsINC code: MMs00240172
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(NC1CCCC1)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C18H25N3O2/c1-13-6-4-9-15(12-13)20-18(23)21-11-5-10-16(21)17(22)19-14-7-2-3-8-14/h4,6,9,12,14,16H,2-3,5,7-8,10-11H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.47699  SlogP: 3.05012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452437  Sterimol/B1: 2.05789  Sterimol/B2: 2.85134  Sterimol/B3: 3.66201
  Sterimol/B4: 10.1363  Sterimol/L: 15.8982 
 
 Surface and Volume Properties
  Accessible surface: 596.218  Positive charged surface: 421.378  Negative charged surface: 174.84  Volume: 320.5
  Hydrophobic surface: 540.68  Hydrophilic surface: 55.538
 
 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.