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CHEMBRIDGE-ZINC04990302

 MMsINC code: MMs00822708
Type: Ionized
Formula: C17H23N4O+
SMILES:   O(C)c1ccc(cc1C)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H22N4O/c1-14-12-15(4-5-16(14)22-2)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -2.81798  SlogP: 0.96512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061239  Sterimol/B1: 2.41178  Sterimol/B2: 2.41298  Sterimol/B3: 5.31755
  Sterimol/B4: 6.18335  Sterimol/L: 18.3814 
 
 Surface and Volume Properties
  Accessible surface: 586.803  Positive charged surface: 488.131  Negative charged surface: 98.6719  Volume: 310.875
  Hydrophobic surface: 524.656  Hydrophilic surface: 62.147
 
 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:


MMs00822707
CHEMBRIDGE-ZINC04990302