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PUBCHEM-ZINC06044988

 MMsINC code: MMs03511464
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH+]1(CCNCC1)C(c1ncccc1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H23N3/c1-16-6-5-11-23-20(16)21(24-14-12-22-13-15-24)19-10-4-8-17-7-2-3-9-18(17)19/h2-11,21-22H,12-15H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.938 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: 0.328383  Sterimol/B1: 2.37868  Sterimol/B2: 2.81138  Sterimol/B3: 6.71532
  Sterimol/B4: 8.72566  Sterimol/L: 13.3977 
 
 Surface and Volume Properties
  Accessible surface: 572.837  Positive charged surface: 401.324  Negative charged surface: 165.363  Volume: 336.375
  Hydrophobic surface: 532.883  Hydrophilic surface: 39.954
 
 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:


MMs03511463
PUBCHEM-ZINC06044988