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CHEMBRIDGE-ZINC04842273

 MMsINC code: MMs00799566
Type: Neutral
Formula: C25H20N2O2
SMILES:   OC1(c2c(N(C\C=C\c3ccccc3)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H20N2O2/c28-24-25(29,21-17-26-22-14-6-4-12-19(21)22)20-13-5-7-15-23(20)27(24)16-8-11-18-9-2-1-3-10-18/h1-15,17,26,29H,16H2/b11-8+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -5.73236  SlogP: 4.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13277  Sterimol/B1: 3.99371  Sterimol/B2: 4.24517  Sterimol/B3: 5.35282
  Sterimol/B4: 6.50157  Sterimol/L: 17.8457 
 
 Surface and Volume Properties
  Accessible surface: 653.461  Positive charged surface: 345.762  Negative charged surface: 305.278  Volume: 373.25
  Hydrophobic surface: 534.093  Hydrophilic surface: 119.368
 
 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.