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CHEMDIV-ZINC02474803

 MMsINC code: MMs00879689
Type: Neutral
Formula: C20H24ClN5O2
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1NC1CCCCC1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C20H24ClN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-7-6-8-14(21)11-13)19(23-17)22-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.05768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.898 g/mol  logS: -5.05986  SlogP: 4.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927589  Sterimol/B1: 2.43378  Sterimol/B2: 2.55269  Sterimol/B3: 5.09099
  Sterimol/B4: 10.7605  Sterimol/L: 15.2797 
 
 Surface and Volume Properties
  Accessible surface: 643.935  Positive charged surface: 444.294  Negative charged surface: 199.641  Volume: 371.125
  Hydrophobic surface: 553.377  Hydrophilic surface: 90.558
 
 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.