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PUBCHEM-ZINC05940777

 MMsINC code: MMs03454080
Type: Ionized
Formula: C15H24N3+
SMILES:   [NH2+]1CCCCC1C1NC(CCC1)c1ncccc1
InChI:   InChI=1/C15H23N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1,3,6,10,13-15,17-18H,2,4-5,7-9,11H2/p+1/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.378 g/mol  logS: -1.27101  SlogP: 1.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946407  Sterimol/B1: 2.89883  Sterimol/B2: 3.74497  Sterimol/B3: 4.21975
  Sterimol/B4: 5.82377  Sterimol/L: 13.9368 
 
 Surface and Volume Properties
  Accessible surface: 491.173  Positive charged surface: 394.334  Negative charged surface: 96.8399  Volume: 268.625
  Hydrophobic surface: 444.613  Hydrophilic surface: 46.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03454079
PUBCHEM-ZINC05940777