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CHEMBRIDGE-ZINC02337697

 MMsINC code: MMs00707580
Type: Neutral
Formula: C20H24ClN5O3
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1CN1CC(OC(C1)C)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C20H24ClN5O3/c1-12-8-25(9-13(2)29-12)11-16-22-18-17(19(27)23-20(28)24(18)3)26(16)10-14-5-4-6-15(21)7-14/h4-7,12-13H,8-11H2,1-3H3,(H,23,27,28)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.897 g/mol  logS: -3.94568  SlogP: 3.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107096  Sterimol/B1: 3.31105  Sterimol/B2: 4.58751  Sterimol/B3: 4.98431
  Sterimol/B4: 8.84947  Sterimol/L: 14.648 
 
 Surface and Volume Properties
  Accessible surface: 668.151  Positive charged surface: 430.551  Negative charged surface: 237.6  Volume: 380.25
  Hydrophobic surface: 481.722  Hydrophilic surface: 186.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00707581
CHEMBRIDGE-ZINC02337697