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COMGENEX-ZINC06724868

 MMsINC code: MMs01195453
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H26N2O2/c1-3-25-15-21(19-9-4-5-10-22(19)25)20(14-23(26)24-17-11-12-17)16-7-6-8-18(13-16)27-2/h4-10,13,15,17,20H,3,11-12,14H2,1-2H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.23074  SlogP: 4.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223607  Sterimol/B1: 2.32239  Sterimol/B2: 6.29433  Sterimol/B3: 6.76398
  Sterimol/B4: 7.81324  Sterimol/L: 15.441 
 
 Surface and Volume Properties
  Accessible surface: 675.341  Positive charged surface: 457.433  Negative charged surface: 212.516  Volume: 375.875
  Hydrophobic surface: 560.132  Hydrophilic surface: 115.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.