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AURORAFEINCHEMIE-ZINC04083673

 MMsINC code: MMs00467544
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)C)CC(C)C
InChI:   InChI=1/C26H29N3O2/c1-16(2)13-28-15-22(30)29-14-20(18-11-9-17(3)10-12-18)23-19-7-5-6-8-21(19)27-24(23)26(29,4)25(28)31/h5-12,16,20,27H,13-15H2,1-4H3/t20-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.44147  SlogP: 4.47532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884125  Sterimol/B1: 3.25138  Sterimol/B2: 3.60311  Sterimol/B3: 4.6128
  Sterimol/B4: 8.44651  Sterimol/L: 18.3305 
 
 Surface and Volume Properties
  Accessible surface: 666.975  Positive charged surface: 424.968  Negative charged surface: 239.039  Volume: 412.875
  Hydrophobic surface: 550.406  Hydrophilic surface: 116.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.