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CHEMDIV-ZINC01293558

 MMsINC code: MMs00865157
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(C)c1ccc(cc1)C1NCCC12c1c(N(Cc3ccccc3)C2=O)cccc1
InChI:   InChI=1/C25H24N2O2/c1-29-20-13-11-19(12-14-20)23-25(15-16-26-23)21-9-5-6-10-22(21)27(24(25)28)17-18-7-3-2-4-8-18/h2-14,23,26H,15-17H2,1H3/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.1177  SlogP: 4.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135876  Sterimol/B1: 2.62058  Sterimol/B2: 3.19398  Sterimol/B3: 5.25025
  Sterimol/B4: 8.36541  Sterimol/L: 16.8253 
 
 Surface and Volume Properties
  Accessible surface: 609.587  Positive charged surface: 410.925  Negative charged surface: 198.662  Volume: 382.75
  Hydrophobic surface: 553.768  Hydrophilic surface: 55.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.