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PUBCHEM-ZINC06073301

 MMsINC code: MMs03526053
Type: Neutral
Formula: C18H29N3O+2
SMILES:   O(CCC)c1ccc(cc1)-c1[nH]c[n+](c1)CC[NH+](CC)CC
InChI:   InChI=1/C18H27N3O/c1-4-13-22-17-9-7-16(8-10-17)18-14-21(15-19-18)12-11-20(5-2)6-3/h7-10,14-15H,4-6,11-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.36118  SlogP: 1.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287315  Sterimol/B1: 3.08132  Sterimol/B2: 3.49309  Sterimol/B3: 3.96336
  Sterimol/B4: 6.60031  Sterimol/L: 20.952 
 
 Surface and Volume Properties
  Accessible surface: 650.203  Positive charged surface: 508.32  Negative charged surface: 141.884  Volume: 340
  Hydrophobic surface: 497.24  Hydrophilic surface: 152.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.