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PUBCHEM-ZINC06256323

 MMsINC code: MMs03641787
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc2c(cc1)cccc2)c1ncc(cc1)C
InChI:   InChI=1/C21H23N3/c1-16-6-9-20(23-15-16)21(24-12-10-22-11-13-24)19-8-7-17-4-2-3-5-18(17)14-19/h2-9,14-15,21-22H,10-13H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -3.84875  SlogP: 2.21622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153843  Sterimol/B1: 2.47487  Sterimol/B2: 3.82911  Sterimol/B3: 4.23054
  Sterimol/B4: 10.3255  Sterimol/L: 15.0404 
 
 Surface and Volume Properties
  Accessible surface: 592.423  Positive charged surface: 419.656  Negative charged surface: 163.849  Volume: 337.625
  Hydrophobic surface: 549.395  Hydrophilic surface: 43.028
 
 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:


MMs03641786
PUBCHEM-ZINC06256323