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COMGENEX-ZINC04781462

 MMsINC code: MMs01160142
Type: Neutral
Formula: C23H37N3O3
SMILES:   O=C(N(CC(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)C(CCCC)CC
InChI:   InChI=1/C23H37N3O3/c1-6-8-9-19(7-2)23(29)26(15-17(3)4)16-22(28)24-14-21(27)25-20-12-10-18(5)11-13-20/h10-13,17,19H,6-9,14-16H2,1-5H3,(H,24,28)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -5.50257  SlogP: 3.75072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710856  Sterimol/B1: 2.27268  Sterimol/B2: 3.57548  Sterimol/B3: 4.60384
  Sterimol/B4: 12.7572  Sterimol/L: 18.4634 
 
 Surface and Volume Properties
  Accessible surface: 759.957  Positive charged surface: 517.57  Negative charged surface: 242.387  Volume: 426.5
  Hydrophobic surface: 574.713  Hydrophilic surface: 185.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.