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ENAMINE-ZINC05509025

 MMsINC code: MMs01618013
Type: Neutral
Formula: C11H16N2O
SMILES:   O=C(NCCN(C)C)c1ccccc1
InChI:   InChI=1/C11H16N2O/c1-13(2)9-8-12-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -1.4289  SlogP: 0.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298681  Sterimol/B1: 2.3641  Sterimol/B2: 3.04184  Sterimol/B3: 3.62274
  Sterimol/B4: 4.85012  Sterimol/L: 14.6684 
 
 Surface and Volume Properties
  Accessible surface: 436.148  Positive charged surface: 315.532  Negative charged surface: 120.615  Volume: 206.875
  Hydrophobic surface: 389.648  Hydrophilic surface: 46.5
 
 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


MMs01618014
ENAMINE-ZINC05509025