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OAKWOOD-ZINC02599625

 MMsINC code: MMs02547379
Type: Ionized
Formula: C20H25N4O+
SMILES:   O(C)c1cc(ccc1)-c1nc2n(C=CC=C2C)c1CN1CC[NH2+]CC1
InChI:   InChI=1/C20H24N4O/c1-15-5-4-10-24-18(14-23-11-8-21-9-12-23)19(22-20(15)24)16-6-3-7-17(13-16)25-2/h3-7,10,13,21H,8-9,11-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -2.99399  SlogP: 2.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105139  Sterimol/B1: 2.43946  Sterimol/B2: 2.5601  Sterimol/B3: 4.63116
  Sterimol/B4: 11.4907  Sterimol/L: 14.6037 
 
 Surface and Volume Properties
  Accessible surface: 605.549  Positive charged surface: 460.754  Negative charged surface: 144.796  Volume: 346.875
  Hydrophobic surface: 524.049  Hydrophilic surface: 81.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02547378
OAKWOOD-ZINC02599625