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OTAVA-ZINC00120527

 MMsINC code: MMs02554221
Type: Neutral
Formula: C15H21N4+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1cc(cc2)C)CC
InChI:   InChI=1/C15H20N4/c1-3-18-6-8-19(9-7-18)15-13-10-12(2)4-5-14(13)16-11-17-15/h4-5,10-11H,3,6-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.361 g/mol  logS: -3.19656  SlogP: 0.66302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768672  Sterimol/B1: 3.01101  Sterimol/B2: 3.90113  Sterimol/B3: 4.04323
  Sterimol/B4: 6.86109  Sterimol/L: 14.355 
 
 Surface and Volume Properties
  Accessible surface: 504.338  Positive charged surface: 386.749  Negative charged surface: 113.355  Volume: 272.5
  Hydrophobic surface: 381.88  Hydrophilic surface: 122.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02554222
OTAVA-ZINC00120527