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COMGENEX-ZINC06770279

 MMsINC code: MMs01203453
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCC(CC2)C)C(=O)NCc1occc1
InChI:   InChI=1/C23H28N2O4/c1-16-5-7-18(8-6-16)22(27)25-20(21(26)24-14-19-4-3-13-28-19)15-29-23(25)11-9-17(2)10-12-23/h3-8,13,17,20H,9-12,14-15H2,1-2H3,(H,24,26)/t17-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.92478  SlogP: 3.91822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774868  Sterimol/B1: 2.57168  Sterimol/B2: 3.76749  Sterimol/B3: 3.86121
  Sterimol/B4: 12.1625  Sterimol/L: 16.6821 
 
 Surface and Volume Properties
  Accessible surface: 668.08  Positive charged surface: 425.276  Negative charged surface: 242.804  Volume: 389.25
  Hydrophobic surface: 582.599  Hydrophilic surface: 85.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.