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ENAMINE-ZINC03164595

 MMsINC code: MMs01292128
Type: Neutral
Formula: C26H25Cl2N5O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n(c2nc3c(nc2c1C#N)cccc3)C(CCCCC)CC
InChI:   InChI=1/C26H25Cl2N5O/c1-3-5-6-9-17(4-2)33-24(32-26(34)18-13-12-16(27)14-20(18)28)19(15-29)23-25(33)31-22-11-8-7-10-21(22)30-23/h7-8,10-14,17H,3-6,9H2,1-2H3,(H,32,34)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.426 g/mol  logS: -9.25079  SlogP: 7.64218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18272  Sterimol/B1: 2.14348  Sterimol/B2: 4.05329  Sterimol/B3: 6.75545
  Sterimol/B4: 11.0006  Sterimol/L: 19.1566 
 
 Surface and Volume Properties
  Accessible surface: 773.827  Positive charged surface: 410.392  Negative charged surface: 363.434  Volume: 460
  Hydrophobic surface: 628.053  Hydrophilic surface: 145.774
 
 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.