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COMGENEX-ZINC06706379

 MMsINC code: MMs01189385
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCN1CCCC1)CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC
InChI:   InChI=1/C27H35N3O/c1-3-21-13-10-14-23-25(20-30(4-2)27(21)23)24(22-11-6-5-7-12-22)19-26(31)28-15-18-29-16-8-9-17-29/h5-7,10-14,20,24H,3-4,8-9,15-19H2,1-2H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -4.75394  SlogP: 5.22397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861803  Sterimol/B1: 2.32119  Sterimol/B2: 3.63406  Sterimol/B3: 6.33422
  Sterimol/B4: 9.70809  Sterimol/L: 19.9862 
 
 Surface and Volume Properties
  Accessible surface: 758.849  Positive charged surface: 544.57  Negative charged surface: 210.29  Volume: 443.25
  Hydrophobic surface: 673.013  Hydrophilic surface: 85.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01189386
COMGENEX-ZINC06706379