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PUBCHEM-ZINC06545434

 MMsINC code: MMs03788910
Type: Ionized
Formula: C15H20N3+
SMILES:   [NH+]1(CCNCC1)C(C)c1c2c(ncc1)cccc2
InChI:   InChI=1/C15H19N3/c1-12(18-10-8-16-9-11-18)13-6-7-17-15-5-3-2-4-14(13)15/h2-7,12,16H,8-11H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.346 g/mol  logS: -2.06347  SlogP: 0.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218091  Sterimol/B1: 2.27696  Sterimol/B2: 2.38434  Sterimol/B3: 5.52784
  Sterimol/B4: 6.10407  Sterimol/L: 13.1566 
 
 Surface and Volume Properties
  Accessible surface: 468.138  Positive charged surface: 354.405  Negative charged surface: 111.13  Volume: 257.125
  Hydrophobic surface: 390.861  Hydrophilic surface: 77.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03788909
PUBCHEM-ZINC06545434