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ASINEX-ZINC00842733

 MMsINC code: MMs00188698
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1C(=CC(=NNC(=O)c2c3c([nH]c2)cccc3)C=C1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C23H27N3O2/c1-22(2,3)17-11-14(12-18(20(17)27)23(4,5)6)25-26-21(28)16-13-24-19-10-8-7-9-15(16)19/h7-13,24H,1-6H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -6.976  SlogP: 4.7814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373101  Sterimol/B1: 2.13286  Sterimol/B2: 3.6164  Sterimol/B3: 3.67659
  Sterimol/B4: 9.34524  Sterimol/L: 18.2559 
 
 Surface and Volume Properties
  Accessible surface: 659.796  Positive charged surface: 384.402  Negative charged surface: 269.183  Volume: 380.375
  Hydrophobic surface: 443.902  Hydrophilic surface: 215.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.