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CHEMDIV-ZINC04884712

 MMsINC code: MMs00960966
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1ccc(cc1)-c1nn2c(N=C(C)C(CCC(=O)NCc3cccnc3)=C2C)c1
InChI:   InChI=1/C23H22ClN5O/c1-15-20(9-10-23(30)26-14-17-4-3-11-25-13-17)16(2)29-22(27-15)12-21(28-29)18-5-7-19(24)8-6-18/h3-8,11-13H,9-10,14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -4.80199  SlogP: 5.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553908  Sterimol/B1: 2.42756  Sterimol/B2: 3.79847  Sterimol/B3: 4.70269
  Sterimol/B4: 8.0853  Sterimol/L: 22.639 
 
 Surface and Volume Properties
  Accessible surface: 727.907  Positive charged surface: 407.305  Negative charged surface: 320.602  Volume: 396.375
  Hydrophobic surface: 624.17  Hydrophilic surface: 103.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.