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PUBCHEM-ZINC02016586

 MMsINC code: MMs02852582
Type: Ionized
Formula: C14H19N2O2+
SMILES:   O(C(=O)CCC)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C14H18N2O2/c1-2-3-14(17)18-11-4-5-13-12(8-11)10(6-7-15)9-16-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -2.44729  SlogP: 1.65777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345999  Sterimol/B1: 2.95463  Sterimol/B2: 2.95957  Sterimol/B3: 4.44756
  Sterimol/B4: 6.81617  Sterimol/L: 14.7037 
 
 Surface and Volume Properties
  Accessible surface: 515.85  Positive charged surface: 380.688  Negative charged surface: 130.495  Volume: 254.625
  Hydrophobic surface: 334.196  Hydrophilic surface: 181.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02852581
PUBCHEM-ZINC02016586