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ENAMINE-ZINC03309790

MMsINC code: MMs01363165

Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1cc(N\C=C\2/c3c(cccc3)C(=O)N(c3ccc(cc3C)C)C/2=O)c(cc1)C
InChI:   InChI=1/C25H21ClN2O2/c1-15-8-11-23(17(3)12-15)28-24(29)20-7-5-4-6-19(20)21(25(28)30)14-27-22-13-18(26)10-9-16(22)2/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)=138.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -7.1607  SlogP: 5.90526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721733  Sterimol/B1: 3.12355  Sterimol/B2: 3.57607  Sterimol/B3: 4.82037
  Sterimol/B4: 10.6649  Sterimol/L: 17.464 
 
 Surface and Volume Properties
  Accessible surface: 679.474  Positive charged surface: 333.326  Negative charged surface: 346.148  Volume: 395.125
  Hydrophobic surface: 644.981  Hydrophilic surface: 34.493
 
 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


MMs01363166
ENAMINE-ZINC03309790