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IBS-ZINC02112084

 MMsINC code: MMs01787798
Type: Neutral
Formula: C13H16N2O
SMILES:   O(C)c1cc2[nH]c3c(CCNC3C)c2cc1
InChI:   InChI=1/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.12966  SlogP: 2.47867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329571  Sterimol/B1: 2.36807  Sterimol/B2: 2.52312  Sterimol/B3: 3.42747
  Sterimol/B4: 6.17216  Sterimol/L: 13.7889 
 
 Surface and Volume Properties
  Accessible surface: 436.364  Positive charged surface: 329.691  Negative charged surface: 101.458  Volume: 220.375
  Hydrophobic surface: 360.989  Hydrophilic surface: 75.375
 
 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


MMs01787799
IBS-ZINC02112084