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COMGENEX-ZINC04607696

 MMsINC code: MMs01151976
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C(N(CCCC)CCC(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C20H26N4O2/c1-3-4-13-24(20(26)18-15-21-11-12-22-18)14-10-19(25)23-16(2)17-8-6-5-7-9-17/h5-9,11-12,15-16H,3-4,10,13-14H2,1-2H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -2.25546  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694473  Sterimol/B1: 2.69908  Sterimol/B2: 2.9956  Sterimol/B3: 4.86023
  Sterimol/B4: 8.92088  Sterimol/L: 18.2832 
 
 Surface and Volume Properties
  Accessible surface: 662.877  Positive charged surface: 467.256  Negative charged surface: 195.621  Volume: 360.375
  Hydrophobic surface: 543.459  Hydrophilic surface: 119.418
 
 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.