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PUBCHEM-ZINC00732703

MMsINC code: MMs02734055

Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)Nc2cc(ccc2)C)C(C)(C)C)cc1
InChI:   InChI=1/C21H23ClN4O/c1-14-6-5-7-16(12-14)23-20(27)24-19-13-18(21(2,3)4)25-26(19)17-10-8-15(22)9-11-17/h5-13H,1-4H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.84413  SlogP: 5.77562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06347  Sterimol/B1: 2.32552  Sterimol/B2: 4.61939  Sterimol/B3: 5.03809
  Sterimol/B4: 9.85078  Sterimol/L: 15.6872 
 
 Surface and Volume Properties
  Accessible surface: 673.857  Positive charged surface: 369.355  Negative charged surface: 304.502  Volume: 369.375
  Hydrophobic surface: 571.367  Hydrophilic surface: 102.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.