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NCID-ZINC01727397

 MMsINC code: MMs02350972
Type: Neutral
Formula: C23H27ClN6O3
SMILES:   Clc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1OCc1cc(ccc1)C(=O)N1CCOCC1
InChI:   InChI=1/C23H27ClN6O3/c1-23(2)28-21(25)27-22(26)30(23)17-6-7-19(18(24)13-17)33-14-15-4-3-5-16(12-15)20(31)29-8-10-32-11-9-29/h3-7,12-13H,8-11,14H2,1-2H3,(H4,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.961 g/mol  logS: -5.69566  SlogP: 2.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574841  Sterimol/B1: 2.76497  Sterimol/B2: 3.44844  Sterimol/B3: 5.40608
  Sterimol/B4: 7.57152  Sterimol/L: 20.4114 
 
 Surface and Volume Properties
  Accessible surface: 756.523  Positive charged surface: 502.046  Negative charged surface: 254.476  Volume: 431.5
  Hydrophobic surface: 516.965  Hydrophilic surface: 239.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.