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AURORAFEINCHEMIE-ZINC02151678

 MMsINC code: MMs00451690
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1)CCCCCC
InChI:   InChI=1/C26H29N3O2/c1-2-3-4-10-15-28-17-23(30)29-22(26(28)31)16-20-19-13-8-9-14-21(19)27-24(20)25(29)18-11-6-5-7-12-18/h5-9,11-14,22,25,27H,2-4,10,15-17H2,1H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.10967  SlogP: 4.52857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484423  Sterimol/B1: 2.7523  Sterimol/B2: 4.91256  Sterimol/B3: 6.15953
  Sterimol/B4: 7.20623  Sterimol/L: 20.4909 
 
 Surface and Volume Properties
  Accessible surface: 714.364  Positive charged surface: 487.961  Negative charged surface: 221.72  Volume: 414.75
  Hydrophobic surface: 626.682  Hydrophilic surface: 87.682
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.