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PUBCHEM-ZINC06044962

 MMsINC code: MMs03511425
Type: Ionized
Formula: C21H25N3+2
SMILES:   [NH2+]1CC[NH+](CC1)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+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -3.82436  SlogP: 1.19002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28872  Sterimol/B1: 2.32344  Sterimol/B2: 5.41706  Sterimol/B3: 6.45481
  Sterimol/B4: 7.01958  Sterimol/L: 13.7919 
 
 Surface and Volume Properties
  Accessible surface: 563.518  Positive charged surface: 405.642  Negative charged surface: 150.113  Volume: 341.125
  Hydrophobic surface: 493.608  Hydrophilic surface: 69.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03511424
PUBCHEM-ZINC06044962