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CHEMBRIDGE-ZINC04398932

 MMsINC code: MMs00769175
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NN=C1CCN(CC1)Cc1ccccc1)c1ccncc1
InChI:   InChI=1/C18H20N4O/c23-18(16-6-10-19-11-7-16)21-20-17-8-12-22(13-9-17)14-15-4-2-1-3-5-15/h1-7,10-11H,8-9,12-14H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -2.38938  SlogP: 2.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040652  Sterimol/B1: 2.57183  Sterimol/B2: 2.78524  Sterimol/B3: 3.97075
  Sterimol/B4: 7.72852  Sterimol/L: 17.5443 
 
 Surface and Volume Properties
  Accessible surface: 583.025  Positive charged surface: 391.579  Negative charged surface: 191.446  Volume: 307.25
  Hydrophobic surface: 496.144  Hydrophilic surface: 86.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00769176
CHEMBRIDGE-ZINC04398932