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CHEMBRIDGE-ZINC04977527

 MMsINC code: MMs00816569
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1ccc(cc1)CN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C18H22N4O/c1-15(23)20-17-7-5-16(6-8-17)14-21-10-12-22(13-11-21)18-4-2-3-9-19-18/h2-9H,10-14H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -2.38949  SlogP: 2.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677318  Sterimol/B1: 3.02617  Sterimol/B2: 3.13182  Sterimol/B3: 4.6507
  Sterimol/B4: 6.08983  Sterimol/L: 18.6449 
 
 Surface and Volume Properties
  Accessible surface: 581.914  Positive charged surface: 421.258  Negative charged surface: 160.656  Volume: 312.5
  Hydrophobic surface: 500.872  Hydrophilic surface: 81.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00816570
CHEMBRIDGE-ZINC04977527