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COMGENEX-ZINC06696174

 MMsINC code: MMs01187912
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C(Nc1cc(CN(Cc2ccccc2)C(=O)NCC)c(N(C)C)cc1)NCC
InChI:   InChI=1/C22H31N5O2/c1-5-23-21(28)25-19-12-13-20(26(3)4)18(14-19)16-27(22(29)24-6-2)15-17-10-8-7-9-11-17/h7-14H,5-6,15-16H2,1-4H3,(H,24,29)(H2,23,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -3.65928  SlogP: 4.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708823  Sterimol/B1: 3.16662  Sterimol/B2: 4.1827  Sterimol/B3: 6.69909
  Sterimol/B4: 6.70924  Sterimol/L: 17.5667 
 
 Surface and Volume Properties
  Accessible surface: 689.226  Positive charged surface: 493.087  Negative charged surface: 196.139  Volume: 406
  Hydrophobic surface: 544.963  Hydrophilic surface: 144.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.