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IBS-ZINC02416357

 MMsINC code: MMs01856930
Type: Neutral
Formula: C25H22ClNO3
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(CN(Cc1ccccc1)C)c(O)cc2
InChI:   InChI=1/C25H22ClNO3/c1-16-23(18-8-10-19(26)11-9-18)24(29)20-12-13-22(28)21(25(20)30-16)15-27(2)14-17-6-4-3-5-7-17/h3-13,28H,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.908 g/mol  logS: -6.57713  SlogP: 6.2167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068864  Sterimol/B1: 2.46912  Sterimol/B2: 3.85508  Sterimol/B3: 4.87109
  Sterimol/B4: 7.86347  Sterimol/L: 19.1478 
 
 Surface and Volume Properties
  Accessible surface: 674.513  Positive charged surface: 373.5  Negative charged surface: 301.012  Volume: 397.25
  Hydrophobic surface: 589.633  Hydrophilic surface: 84.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01856931
IBS-ZINC02416357