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PUBCHEM-ZINC02180643

 MMsINC code: MMs02882073
Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(C)c1cc(ccc1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)10-9-15-14(17)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.10931  SlogP: 0.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481666  Sterimol/B1: 2.24848  Sterimol/B2: 2.91892  Sterimol/B3: 4.0953
  Sterimol/B4: 6.46357  Sterimol/L: 16.639 
 
 Surface and Volume Properties
  Accessible surface: 536.434  Positive charged surface: 403.597  Negative charged surface: 132.837  Volume: 274.25
  Hydrophobic surface: 426.672  Hydrophilic surface: 109.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02882072
PUBCHEM-ZINC02180643