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COMGENEX-ZINC06776538

 MMsINC code: MMs01208785
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1cc(ccc1)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C23H30N2O4/c1-5-29-23(27)19-9-7-11-24(15-19)22(26)21-16(2)12-17(3)25(21)14-18-8-6-10-20(13-18)28-4/h6,8,10,12-13,19H,5,7,9,11,14-15H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.25155  SlogP: 3.84354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161868  Sterimol/B1: 4.47925  Sterimol/B2: 4.89946  Sterimol/B3: 5.26947
  Sterimol/B4: 7.4249  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 696.24  Positive charged surface: 491.685  Negative charged surface: 204.555  Volume: 404.625
  Hydrophobic surface: 606.433  Hydrophilic surface: 89.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.