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COMGENEX-ZINC06838337

 MMsINC code: MMs01216384
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)C)Cc1c2c([nH]c1)cccc2)CCCC
InChI:   InChI=1/C23H26N2O3/c1-3-4-13-28-23(27)21(25-22(26)17-11-9-16(2)10-12-17)14-18-15-24-20-8-6-5-7-19(18)20/h5-12,15,21,24H,3-4,13-14H2,1-2H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.57657  SlogP: 4.16069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624094  Sterimol/B1: 3.49761  Sterimol/B2: 4.0881  Sterimol/B3: 5.27454
  Sterimol/B4: 7.13542  Sterimol/L: 18.4786 
 
 Surface and Volume Properties
  Accessible surface: 682.498  Positive charged surface: 431.987  Negative charged surface: 247.508  Volume: 383.5
  Hydrophobic surface: 555.946  Hydrophilic surface: 126.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.