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PUBCHEM-ZINC03614973

 MMsINC code: MMs03022816
Type: Ionized
Formula: C16H30N3+
SMILES:   [NH+](CCCN(CCCCCC)c1ncccc1)(C)C
InChI:   InChI=1/C16H29N3/c1-4-5-6-9-14-19(15-10-13-18(2)3)16-11-7-8-12-17-16/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.437 g/mol  logS: -2.51532  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058088  Sterimol/B1: 2.57684  Sterimol/B2: 3.21256  Sterimol/B3: 4.01656
  Sterimol/B4: 8.94573  Sterimol/L: 17.511 
 
 Surface and Volume Properties
  Accessible surface: 600.113  Positive charged surface: 510.024  Negative charged surface: 90.089  Volume: 312.125
  Hydrophobic surface: 506.618  Hydrophilic surface: 93.495
 
 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:


MMs03022815
PUBCHEM-ZINC03614973