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PUBCHEM-ZINC01750848

 MMsINC code: MMs02819957
Type: Neutral
Formula: C23H23Cl2N5O2
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)CNc1ccc(cc1)\C=C\C1(OCCO1)CCl
InChI:   InChI=1/C23H23Cl2N5O2/c24-14-23(31-11-12-32-23)10-9-15-1-7-18(8-2-15)28-13-19-20(21(26)30-22(27)29-19)16-3-5-17(25)6-4-16/h1-10,28H,11-14H2,(H4,26,27,29,30)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.376 g/mol  logS: -7.25519  SlogP: 4.835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560109  Sterimol/B1: 2.42381  Sterimol/B2: 4.90475  Sterimol/B3: 5.71072
  Sterimol/B4: 8.42149  Sterimol/L: 19.6563 
 
 Surface and Volume Properties
  Accessible surface: 748.209  Positive charged surface: 447.949  Negative charged surface: 298.581  Volume: 426.125
  Hydrophobic surface: 486.504  Hydrophilic surface: 261.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.