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PUBCHEM-ZINC00207308

 MMsINC code: MMs02639498
Type: Ionized
Formula: C20H25N4O+
SMILES:   Oc1c2ncccc2c(cc1C[NH+]1CCC(CC1)C)Cn1ccnc1
InChI:   InChI=1/C20H24N4O/c1-15-4-8-23(9-5-15)13-17-11-16(12-24-10-7-21-14-24)18-3-2-6-22-19(18)20(17)25/h2-3,6-7,10-11,14-15,25H,4-5,8-9,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -2.99403  SlogP: 2.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126411  Sterimol/B1: 2.59754  Sterimol/B2: 5.60152  Sterimol/B3: 6.13922
  Sterimol/B4: 6.52548  Sterimol/L: 14.6764 
 
 Surface and Volume Properties
  Accessible surface: 601.076  Positive charged surface: 474.292  Negative charged surface: 123.426  Volume: 343.125
  Hydrophobic surface: 480.017  Hydrophilic surface: 121.059
 
 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:


MMs02639497
PUBCHEM-ZINC00207308