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ENAMINE-ZINC03261048

 MMsINC code: MMs01336779
Type: Neutral
Formula: C25H23Cl2N5O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n(c2nc3c(nc2c1C#N)cccc3)C(CCCC)CC
InChI:   InChI=1/C25H23Cl2N5O/c1-3-5-8-16(4-2)32-23(31-25(33)17-12-11-15(26)13-19(17)27)18(14-28)22-24(32)30-21-10-7-6-9-20(21)29-22/h6-7,9-13,16H,3-5,8H2,1-2H3,(H,31,33)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.399 g/mol  logS: -8.73557  SlogP: 7.25208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173596  Sterimol/B1: 2.40869  Sterimol/B2: 2.92022  Sterimol/B3: 7.6495
  Sterimol/B4: 10.2301  Sterimol/L: 19.4007 
 
 Surface and Volume Properties
  Accessible surface: 751.823  Positive charged surface: 387.182  Negative charged surface: 364.641  Volume: 441.625
  Hydrophobic surface: 603.259  Hydrophilic surface: 148.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.