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COMGENEX-ZINC04354259

 MMsINC code: MMs01131961
Type: Ionized
Formula: C24H37N2O3+
SMILES:   O(C(=O)CCC)CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1)CCC(C)C
InChI:   InChI=1/C24H36N2O3/c1-4-9-24(28)29-19-23(27)18-25(15-13-20(2)3)17-22-12-8-14-26(22)16-21-10-6-5-7-11-21/h5-8,10-12,14,20,23,27H,4,9,13,15-19H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.571 g/mol  logS: -3.97939  SlogP: 3.2044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951848  Sterimol/B1: 3.86662  Sterimol/B2: 4.45619  Sterimol/B3: 6.44772
  Sterimol/B4: 6.67743  Sterimol/L: 18.8552 
 
 Surface and Volume Properties
  Accessible surface: 709.043  Positive charged surface: 509.227  Negative charged surface: 199.816  Volume: 437.5
  Hydrophobic surface: 556.831  Hydrophilic surface: 152.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01131960
COMGENEX-ZINC04354259