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PUBCHEM-ZINC05985262

 MMsINC code: MMs03477668
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1cc(ccc1)\C=C/C12NC(=O)CN1c1c(cc(cc1)CC)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-5-16-9-10-20-19(14-16)22(2,3)23(24-21(26)15-25(20)23)12-11-17-7-6-8-18(13-17)27-4/h6-14H,5,15H2,1-4H3,(H,24,26)/b12-11-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.59031  SlogP: 3.89467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201142  Sterimol/B1: 2.72781  Sterimol/B2: 3.6832  Sterimol/B3: 5.52837
  Sterimol/B4: 8.26061  Sterimol/L: 14.1861 
 
 Surface and Volume Properties
  Accessible surface: 577.493  Positive charged surface: 390.56  Negative charged surface: 186.934  Volume: 363.875
  Hydrophobic surface: 447.129  Hydrophilic surface: 130.364
 
 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.