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ENAMINE-ZINC06046494

 MMsINC code: MMs01650332
Type: Ionized
Formula: C13H19N2O2+
SMILES:   o1cccc1\C=C\C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C13H18N2O2/c1-2-14-7-9-15(10-8-14)13(16)6-5-12-4-3-11-17-12/h3-6,11H,2,7-10H2,1H3/p+1/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -2.03196  SlogP: 0.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528044  Sterimol/B1: 2.36165  Sterimol/B2: 3.04691  Sterimol/B3: 3.64155
  Sterimol/B4: 6.12682  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 489.358  Positive charged surface: 338.055  Negative charged surface: 151.303  Volume: 245.75
  Hydrophobic surface: 402.305  Hydrophilic surface: 87.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01650331
ENAMINE-ZINC06046494