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PUBCHEM-ZINC06188013

 MMsINC code: MMs03589246
Type: Neutral
Formula: C21H22Cl2N4O
SMILES:   Clc1cc(NC(=O)N(Cc2ccccc2C)CCCn2ccnc2)ccc1Cl
InChI:   InChI=1/C21H22Cl2N4O/c1-16-5-2-3-6-17(16)14-27(11-4-10-26-12-9-24-15-26)21(28)25-18-7-8-19(22)20(23)13-18/h2-3,5-9,12-13,15H,4,10-11,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.34 g/mol  logS: -5.52694  SlogP: 6.15552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126331  Sterimol/B1: 2.16997  Sterimol/B2: 2.69254  Sterimol/B3: 6.52868
  Sterimol/B4: 12.2318  Sterimol/L: 15.2934 
 
 Surface and Volume Properties
  Accessible surface: 690.993  Positive charged surface: 385.558  Negative charged surface: 305.435  Volume: 387.5
  Hydrophobic surface: 631.902  Hydrophilic surface: 59.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.