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AURORAFEINCHEMIE-ZINC03999413

 MMsINC code: MMs00460049
Type: Neutral
Formula: C26H36N2O2
SMILES:   O1CCC(CC1(C)C)C(CC\N=C\c1ccc(N(C)C)cc1)c1ccccc1OC
InChI:   InChI=1/C26H36N2O2/c1-26(2)18-21(15-17-30-26)23(24-8-6-7-9-25(24)29-5)14-16-27-19-20-10-12-22(13-11-20)28(3)4/h6-13,19,21,23H,14-18H2,1-5H3/b27-19+/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.79502  SlogP: 5.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887022  Sterimol/B1: 3.33399  Sterimol/B2: 3.88912  Sterimol/B3: 5.93181
  Sterimol/B4: 8.53888  Sterimol/L: 19.9667 
 
 Surface and Volume Properties
  Accessible surface: 751.267  Positive charged surface: 583.579  Negative charged surface: 167.688  Volume: 437.25
  Hydrophobic surface: 689.22  Hydrophilic surface: 62.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.