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PUBCHEM-ZINC00383120

 MMsINC code: MMs02668174
Type: Ionized
Formula: C20H24N5O+
SMILES:   O=C(NCC[NH+]1CCCC1)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C20H23N5O/c26-19(22-11-14-24-12-5-6-13-24)15-25-18-9-2-1-7-16(18)23-20(25)17-8-3-4-10-21-17/h1-4,7-10H,5-6,11-15H2,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -3.69336  SlogP: 1.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628098  Sterimol/B1: 2.69953  Sterimol/B2: 2.74959  Sterimol/B3: 4.66397
  Sterimol/B4: 11.0724  Sterimol/L: 15.7204 
 
 Surface and Volume Properties
  Accessible surface: 630.033  Positive charged surface: 452.069  Negative charged surface: 177.964  Volume: 352.625
  Hydrophobic surface: 553.914  Hydrophilic surface: 76.119
 
 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:


MMs02668173
PUBCHEM-ZINC00383120