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ENAMINE-ZINC05019770

 MMsINC code: MMs01576057
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCCN(C)C
InChI:   InChI=1/C12H18N2O2/c1-14(2)9-8-13-12(15)10-4-6-11(16-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.47928  SlogP: 0.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250306  Sterimol/B1: 2.38101  Sterimol/B2: 3.73649  Sterimol/B3: 3.86365
  Sterimol/B4: 4.1215  Sterimol/L: 16.3002 
 
 Surface and Volume Properties
  Accessible surface: 477.045  Positive charged surface: 374.29  Negative charged surface: 102.756  Volume: 231.25
  Hydrophobic surface: 420.051  Hydrophilic surface: 56.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01576058
ENAMINE-ZINC05019770