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PUBCHEM-ZINC00220726

 MMsINC code: MMs02641675
Type: Ionized
Formula: C21H23N4O+
SMILES:   O=C(NCC[NH+]1CCCC1)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C21H22N4O/c26-21(23-11-14-25-12-3-4-13-25)18-15-20(16-7-9-22-10-8-16)24-19-6-2-1-5-17(18)19/h1-2,5-10,15H,3-4,11-14H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -3.68247  SlogP: 1.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047021  Sterimol/B1: 2.50028  Sterimol/B2: 3.61049  Sterimol/B3: 3.93893
  Sterimol/B4: 11.0066  Sterimol/L: 16.6819 
 
 Surface and Volume Properties
  Accessible surface: 640.081  Positive charged surface: 462.964  Negative charged surface: 166.933  Volume: 349.5
  Hydrophobic surface: 539.378  Hydrophilic surface: 100.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02641674
PUBCHEM-ZINC00220726