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CHEMDIV-ZINC02948187

 MMsINC code: MMs00896728
Type: Neutral
Formula: C20H21ClN4O3
SMILES:   Clc1cc2N(CC(=O)NCc3ccc(OC)cc3)C(=O)C3N(CCC3)c2nc1
InChI:   InChI=1/C20H21ClN4O3/c1-28-15-6-4-13(5-7-15)10-22-18(26)12-25-17-9-14(21)11-23-19(17)24-8-2-3-16(24)20(25)27/h4-7,9,11,16H,2-3,8,10,12H2,1H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -3.88787  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256443  Sterimol/B1: 2.3892  Sterimol/B2: 3.69502  Sterimol/B3: 4.07955
  Sterimol/B4: 7.98558  Sterimol/L: 19.4229 
 
 Surface and Volume Properties
  Accessible surface: 664.74  Positive charged surface: 445.343  Negative charged surface: 219.397  Volume: 362.75
  Hydrophobic surface: 554.339  Hydrophilic surface: 110.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.