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ENAMINE-ZINC03283054

 MMsINC code: MMs01349102
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1cccc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C25H21ClN2O2/c1-15-11-12-18(13-16(15)2)28-24(29)20-8-5-4-7-19(20)21(25(28)30)14-27-23-10-6-9-22(26)17(23)3/h4-14,27H,1-3H3/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -7.47415  SlogP: 5.90526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550438  Sterimol/B1: 3.32316  Sterimol/B2: 4.28628  Sterimol/B3: 4.49824
  Sterimol/B4: 10.576  Sterimol/L: 16.8648 
 
 Surface and Volume Properties
  Accessible surface: 672.495  Positive charged surface: 338.812  Negative charged surface: 333.683  Volume: 395.375
  Hydrophobic surface: 627.461  Hydrophilic surface: 45.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01349103
ENAMINE-ZINC03283054