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PUBCHEM-ZINC06547704

 MMsINC code: MMs03790886
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH+]1(CCNCC1)C(c1ncccc1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H23N3/c1-16-5-4-10-23-20(16)21(24-13-11-22-12-14-24)19-9-8-17-6-2-3-7-18(17)15-19/h2-10,15,21-22H,11-14H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7582 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: 0.205746  Sterimol/B1: 2.28554  Sterimol/B2: 3.42063  Sterimol/B3: 6.12877
  Sterimol/B4: 8.73222  Sterimol/L: 14.3754 
 
 Surface and Volume Properties
  Accessible surface: 571.792  Positive charged surface: 406.669  Negative charged surface: 157.138  Volume: 337.5
  Hydrophobic surface: 529.845  Hydrophilic surface: 41.947
 
 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:


MMs03790885
PUBCHEM-ZINC06547704