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PUBCHEM-ZINC05591045

 MMsINC code: MMs03315703
Type: Ionized
Formula: C14H29N2O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(CCCC)CC
InChI:   InChI=1/C14H28N2O2/c1-3-5-6-13(4-2)14(17)15-7-8-16-9-11-18-12-10-16/h13H,3-12H2,1-2H3,(H,15,17)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.398 g/mol  logS: -2.39987  SlogP: 0.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733389  Sterimol/B1: 2.80124  Sterimol/B2: 3.09659  Sterimol/B3: 4.47365
  Sterimol/B4: 5.12808  Sterimol/L: 17.4945 
 
 Surface and Volume Properties
  Accessible surface: 556.736  Positive charged surface: 465.378  Negative charged surface: 91.3574  Volume: 286.125
  Hydrophobic surface: 439.964  Hydrophilic surface: 116.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03315702
PUBCHEM-ZINC05591045