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ENAMINE-ZINC06047681

 MMsINC code: MMs01650594
Type: Tautomer
Formula: C25H21ClN2O2
SMILES:   Clc1cc(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2cc(C)c(cc2)C)ccc1C
InChI:   InChI=1/C25H21ClN2O2/c1-15-9-11-19(12-17(15)3)28-24(29)21-7-5-4-6-20(21)22(25(28)30)14-27-18-10-8-16(2)23(26)13-18/h4-14,27H,1-3H3/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.915 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: 0.0523818  Sterimol/B1: 3.56612  Sterimol/B2: 3.77047  Sterimol/B3: 4.80405
  Sterimol/B4: 9.41181  Sterimol/L: 19.0111 
 
 Surface and Volume Properties
  Accessible surface: 679.581  Positive charged surface: 343.932  Negative charged surface: 335.649  Volume: 394
  Hydrophobic surface: 615.708  Hydrophilic surface: 63.873
 
 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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Parent related molecule:


MMs01650593
ENAMINE-ZINC06047681