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CHEMBRIDGE-ZINC00970704

 MMsINC code: MMs00649088
Type: Tautomer
Formula: C24H23N5
SMILES:   n1c2c(n(C)c1CNc1nc3c(n1Cc1ccc(cc1)C)cccc3)cccc2
InChI:   InChI=1/C24H23N5/c1-17-11-13-18(14-12-17)16-29-22-10-6-4-8-20(22)27-24(29)25-15-23-26-19-7-3-5-9-21(19)28(23)2/h3-14H,15-16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -6.25204  SlogP: 5.78382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767911  Sterimol/B1: 2.24422  Sterimol/B2: 3.04595  Sterimol/B3: 4.54078
  Sterimol/B4: 10.7916  Sterimol/L: 17.0236 
 
 Surface and Volume Properties
  Accessible surface: 684.714  Positive charged surface: 422.202  Negative charged surface: 262.513  Volume: 387.625
  Hydrophobic surface: 616.576  Hydrophilic surface: 68.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00649087
CHEMBRIDGE-ZINC00970704