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COMGENEX-ZINC06769262

 MMsINC code: MMs01202699
Type: Neutral
Formula: C24H37N2O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CCCCCC1)CC1[NH+](CCC1)CC
InChI:   InChI=1/C24H36N2O3/c1-2-25-13-7-10-21(25)18-26(24(27)20-8-5-3-4-6-9-20)17-19-11-12-22-23(16-19)29-15-14-28-22/h11-12,16,20-21H,2-10,13-15,17-18H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.571 g/mol  logS: -4.79745  SlogP: 3.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187212  Sterimol/B1: 2.07604  Sterimol/B2: 2.56661  Sterimol/B3: 6.43283
  Sterimol/B4: 10.8097  Sterimol/L: 15.8872 
 
 Surface and Volume Properties
  Accessible surface: 687.776  Positive charged surface: 539.883  Negative charged surface: 147.893  Volume: 422
  Hydrophobic surface: 612.453  Hydrophilic surface: 75.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01202700
COMGENEX-ZINC06769262