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PUBCHEM-ZINC06469883

 MMsINC code: MMs03751379
Type: Neutral
Formula: C23H32ClN5O
SMILES:   Clc1ccc(cc1)Cc1c(nc(nc1N1CCCN(CC1)C(=O)NC(C)(C)C)C)C
InChI:   InChI=1/C23H32ClN5O/c1-16-20(15-18-7-9-19(24)10-8-18)21(26-17(2)25-16)28-11-6-12-29(14-13-28)22(30)27-23(3,4)5/h7-10H,6,11-15H2,1-5H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.996 g/mol  logS: -4.60935  SlogP: 4.35781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10851  Sterimol/B1: 2.72299  Sterimol/B2: 4.11352  Sterimol/B3: 5.48185
  Sterimol/B4: 8.15486  Sterimol/L: 17.38 
 
 Surface and Volume Properties
  Accessible surface: 696.233  Positive charged surface: 452.695  Negative charged surface: 243.538  Volume: 421.625
  Hydrophobic surface: 599.801  Hydrophilic surface: 96.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.