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COMGENEX-ZINC06704899

 MMsINC code: MMs01189129
Type: Neutral
Formula: C27H35N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H35N3O2/c1-3-30-20-25(23-7-4-5-8-26(23)30)24(22-11-9-21(2)10-12-22)19-27(31)28-13-6-14-29-15-17-32-18-16-29/h4-5,7-12,20,24H,3,6,13-19H2,1-2H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -4.49304  SlogP: 4.59652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987882  Sterimol/B1: 2.41876  Sterimol/B2: 4.8492  Sterimol/B3: 7.62468
  Sterimol/B4: 7.8496  Sterimol/L: 20.2471 
 
 Surface and Volume Properties
  Accessible surface: 785.583  Positive charged surface: 580.575  Negative charged surface: 201.282  Volume: 456.375
  Hydrophobic surface: 706.996  Hydrophilic surface: 78.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01189130
COMGENEX-ZINC06704899