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PUBCHEM-ZINC06256364

 MMsINC code: MMs03641842
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9098 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: 0.154214  Sterimol/B1: 2.20832  Sterimol/B2: 3.81777  Sterimol/B3: 4.23299
  Sterimol/B4: 10.3473  Sterimol/L: 14.9931 
 
 Surface and Volume Properties
  Accessible surface: 597.433  Positive charged surface: 420.867  Negative charged surface: 167.031  Volume: 337.875
  Hydrophobic surface: 553.911  Hydrophilic surface: 43.522
 
 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:


MMs03641841
PUBCHEM-ZINC06256364