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NCID-ZINC01569398

 MMsINC code: MMs02230036
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)CC([NH+]1CCC(CC1)C)c1ccccc1)CC
InChI:   InChI=1/C17H25NO2/c1-3-20-17(19)13-16(15-7-5-4-6-8-15)18-11-9-14(2)10-12-18/h4-8,14,16H,3,9-13H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.11861  SlogP: 2.0912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171752  Sterimol/B1: 3.76352  Sterimol/B2: 3.77559  Sterimol/B3: 6.1503
  Sterimol/B4: 6.61689  Sterimol/L: 13.1144 
 
 Surface and Volume Properties
  Accessible surface: 559.134  Positive charged surface: 412.65  Negative charged surface: 146.485  Volume: 301
  Hydrophobic surface: 486.061  Hydrophilic surface: 73.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02230035
NCID-ZINC01569398