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ENAMINE-ZINC03396382

 MMsINC code: MMs01417219
Type: Neutral
Formula: C25H27ClF3N5O
SMILES:   Clc1cc(ccc1NC(C(C)C)C(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1)C(F)(F)F
InChI:   InChI=1/C25H27ClF3N5O/c1-15(2)22(31-20-12-9-17(14-19(20)26)25(27,28)29)24(35)30-18-10-7-16(8-11-18)23-33-32-21-6-4-3-5-13-34(21)23/h7-12,14-15,22,31H,3-6,13H2,1-2H3,(H,30,35)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.972 g/mol  logS: -7.49853  SlogP: 6.99677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617833  Sterimol/B1: 2.60001  Sterimol/B2: 2.81223  Sterimol/B3: 5.5381
  Sterimol/B4: 10.1358  Sterimol/L: 19.5142 
 
 Surface and Volume Properties
  Accessible surface: 761.648  Positive charged surface: 392.623  Negative charged surface: 369.026  Volume: 446.625
  Hydrophobic surface: 555.274  Hydrophilic surface: 206.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.