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ASINEX-ZINC04889961

 MMsINC code: MMs00395475
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C(NC1CC2NC(C1)CC2)c1ccccc1
InChI:   InChI=1/C14H18N2O/c17-14(10-4-2-1-3-5-10)16-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2,(H,16,17)/t11-,12+,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.40271  SlogP: 1.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12013  Sterimol/B1: 3.29153  Sterimol/B2: 3.62172  Sterimol/B3: 3.65931
  Sterimol/B4: 4.98647  Sterimol/L: 12.6941 
 
 Surface and Volume Properties
  Accessible surface: 434.375  Positive charged surface: 284.448  Negative charged surface: 149.927  Volume: 230.625
  Hydrophobic surface: 375.56  Hydrophilic surface: 58.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00395476
ASINEX-ZINC04889961