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COMGENEX-ZINC04717003

 MMsINC code: MMs01154675
Type: Neutral
Formula: C23H37N3O3
SMILES:   O=C(N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C(CCCC)CC
InChI:   InChI=1/C23H37N3O3/c1-5-8-10-19(7-3)23(29)26(15-9-6-2)17-22(28)24-16-21(27)25-20-13-11-18(4)12-14-20/h11-14,19H,5-10,15-17H2,1-4H3,(H,24,28)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -5.81602  SlogP: 3.89482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715529  Sterimol/B1: 2.3992  Sterimol/B2: 2.7636  Sterimol/B3: 6.88514
  Sterimol/B4: 10.1207  Sterimol/L: 21.8127 
 
 Surface and Volume Properties
  Accessible surface: 781.772  Positive charged surface: 545.055  Negative charged surface: 236.716  Volume: 430
  Hydrophobic surface: 605.985  Hydrophilic surface: 175.787
 
 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.