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CHEMBRIDGE-ZINC04741617

 MMsINC code: MMs00782218
Type: Neutral
Formula: C23H20N4O2
SMILES:   o1cccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccc(cc1)C)cccc3
InChI:   InChI=1/C23H20N4O2/c1-14-9-11-16(12-10-14)25-22(28)20-15(2)24-23-26-17-6-3-4-7-18(17)27(23)21(20)19-8-5-13-29-19/h3-13,21H,1-2H3,(H,24,26)(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -6.82377  SlogP: 4.96082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057865  Sterimol/B1: 3.31235  Sterimol/B2: 3.82732  Sterimol/B3: 4.69246
  Sterimol/B4: 7.00161  Sterimol/L: 18.0544 
 
 Surface and Volume Properties
  Accessible surface: 620.562  Positive charged surface: 352.766  Negative charged surface: 267.796  Volume: 366.75
  Hydrophobic surface: 526.732  Hydrophilic surface: 93.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.