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COMGENEX-ZINC06724381

 MMsINC code: MMs01195012
Type: Neutral
Formula: C26H33N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-20-8-10-21(11-9-20)23(24-19-28(2)25-7-4-3-6-22(24)25)18-26(30)27-12-5-13-29-14-16-31-17-15-29/h3-4,6-11,19,23H,5,12-18H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.16583  SlogP: 4.20642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837562  Sterimol/B1: 2.52084  Sterimol/B2: 4.73856  Sterimol/B3: 5.01519
  Sterimol/B4: 11.3589  Sterimol/L: 20.027 
 
 Surface and Volume Properties
  Accessible surface: 775.845  Positive charged surface: 580.361  Negative charged surface: 192.972  Volume: 435.375
  Hydrophobic surface: 722.898  Hydrophilic surface: 52.947
 
 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: 1
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Ions/Tautomers related molecules


MMs01195013
COMGENEX-ZINC06724381