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AURORAFEINCHEMIE-ZINC02154367

 MMsINC code: MMs00451782
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C26H27N3O2/c1-16-10-12-17(13-11-16)25-24-20(19-8-4-5-9-21(19)27-24)14-22-26(31)28(15-23(30)29(22)25)18-6-2-3-7-18/h4-5,8-13,18,22,25,27H,2-3,6-7,14-15H2,1H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.46487  SlogP: 4.19929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102679  Sterimol/B1: 2.10188  Sterimol/B2: 2.77991  Sterimol/B3: 5.06815
  Sterimol/B4: 11.9916  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 669.543  Positive charged surface: 438.751  Negative charged surface: 225.26  Volume: 403.125
  Hydrophobic surface: 606.128  Hydrophilic surface: 63.415
 
 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.