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COMGENEX-ZINC06775324

 MMsINC code: MMs01207472
Type: Neutral
Formula: C20H29ClN4O2
SMILES:   Clc1cc2nc(nc(N(CC(C)C)CCC(=O)NCCOC)c2cc1)CC
InChI:   InChI=1/C20H29ClN4O2/c1-5-18-23-17-12-15(21)6-7-16(17)20(24-18)25(13-14(2)3)10-8-19(26)22-9-11-27-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.931 g/mol  logS: -4.22932  SlogP: 3.46067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339188  Sterimol/B1: 2.55258  Sterimol/B2: 5.16333  Sterimol/B3: 8.38317
  Sterimol/B4: 9.5278  Sterimol/L: 15.5389 
 
 Surface and Volume Properties
  Accessible surface: 713.806  Positive charged surface: 486.446  Negative charged surface: 223.952  Volume: 387.125
  Hydrophobic surface: 572.98  Hydrophilic surface: 140.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.