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CHEMBRIDGE-ZINC02902049

 MMsINC code: MMs00739336
Type: Ionized
Formula: C17H30NO+
SMILES:   O(CCCCC[NH2+]CCCC)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO/c1-3-5-13-18-14-7-6-8-15-19-17-11-9-16(4-2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.433 g/mol  logS: -3.81646  SlogP: 3.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141666  Sterimol/B1: 2.82117  Sterimol/B2: 2.94744  Sterimol/B3: 3.80443
  Sterimol/B4: 3.86824  Sterimol/L: 23.3221 
 
 Surface and Volume Properties
  Accessible surface: 633.208  Positive charged surface: 499.636  Negative charged surface: 133.571  Volume: 311
  Hydrophobic surface: 549.488  Hydrophilic surface: 83.72
 
 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:


MMs00739335
CHEMBRIDGE-ZINC02902049