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CHEMBRIDGE-ZINC02931011

 MMsINC code: MMs00741940
Type: Neutral
Formula: C14H21N3O2
SMILES:   O=C(NCCCN(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H21N3O2/c1-11(18)16-13-7-5-12(6-8-13)14(19)15-9-4-10-17(2)3/h5-8H,4,9-10H2,1-3H3,(H,15,19)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -1.84012  SlogP: 1.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169127  Sterimol/B1: 2.50844  Sterimol/B2: 2.81265  Sterimol/B3: 3.14872
  Sterimol/B4: 6.31163  Sterimol/L: 18.4784 
 
 Surface and Volume Properties
  Accessible surface: 546.63  Positive charged surface: 406.612  Negative charged surface: 140.019  Volume: 269.25
  Hydrophobic surface: 446.93  Hydrophilic surface: 99.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00741941
CHEMBRIDGE-ZINC02931011