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PUBCHEM-ZINC05852963

 MMsINC code: MMs03417906
Type: Ionized
Formula: C21H28N3+
SMILES:   [NH2+](CCCCCCNc1c2c(nc3c1cccc3)cccc2)CC
InChI:   InChI=1/C21H27N3/c1-2-22-15-9-3-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5-8,11-14,22H,2-4,9-10,15-16H2,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.4934  SlogP: 3.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250103  Sterimol/B1: 2.18815  Sterimol/B2: 3.99704  Sterimol/B3: 6.0785
  Sterimol/B4: 6.27001  Sterimol/L: 20.2725 
 
 Surface and Volume Properties
  Accessible surface: 659.456  Positive charged surface: 470.47  Negative charged surface: 179.219  Volume: 355.125
  Hydrophobic surface: 556.141  Hydrophilic surface: 103.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03417905
PUBCHEM-ZINC05852963