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ASINEX-ZINC01335672

 MMsINC code: MMs00238545
Type: Tautomer
Formula: C24H30ClN7
SMILES:   Clc1cc(N2CCN(CC2)C(c2cccnc2)c2nnnn2C2CCCCC2)c(cc1)C
InChI:   InChI=1/C24H30ClN7/c1-18-9-10-20(25)16-22(18)30-12-14-31(15-13-30)23(19-6-5-11-26-17-19)24-27-28-29-32(24)21-7-3-2-4-8-21/h5-6,9-11,16-17,21,23H,2-4,7-8,12-15H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.006 g/mol  logS: -3.67899  SlogP: 4.63772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112017  Sterimol/B1: 2.31409  Sterimol/B2: 3.41124  Sterimol/B3: 7.17363
  Sterimol/B4: 9.69664  Sterimol/L: 17.9162 
 
 Surface and Volume Properties
  Accessible surface: 715.92  Positive charged surface: 445.79  Negative charged surface: 237.038  Volume: 435.625
  Hydrophobic surface: 664.478  Hydrophilic surface: 51.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00238544
ASINEX-ZINC01335672