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CHEMBRIDGE-ZINC04785025

 MMsINC code: MMs00786696
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NCCN(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C13H20N2O/c1-11-4-6-12(7-5-11)10-13(16)14-8-9-15(2)3/h4-7H,8-10H2,1-3H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.96429  SlogP: 1.21529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490816  Sterimol/B1: 2.56417  Sterimol/B2: 2.8379  Sterimol/B3: 4.18055
  Sterimol/B4: 4.49793  Sterimol/L: 16.8452 
 
 Surface and Volume Properties
  Accessible surface: 498.964  Positive charged surface: 382.722  Negative charged surface: 116.243  Volume: 242.875
  Hydrophobic surface: 452.358  Hydrophilic surface: 46.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00786697
CHEMBRIDGE-ZINC04785025