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AURORAFEINCHEMIE-ZINC04000206

 MMsINC code: MMs00460479
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1c(cccc1OC)\C=C\C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C
InChI:   InChI=1/C23H26N2O3/c1-15-9-10-18-17(13-15)22(2,3)23(24-20(26)14-25(18)23)12-11-16-7-6-8-19(27-4)21(16)28-5/h6-13H,14H2,1-5H3,(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)=197.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.12547  SlogP: 3.64932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959919  Sterimol/B1: 2.44293  Sterimol/B2: 4.12422  Sterimol/B3: 4.7285
  Sterimol/B4: 8.85648  Sterimol/L: 18.0022 
 
 Surface and Volume Properties
  Accessible surface: 643.417  Positive charged surface: 436.057  Negative charged surface: 207.36  Volume: 376.125
  Hydrophobic surface: 528.43  Hydrophilic surface: 114.987
 
 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.