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AURORAFEINCHEMIE-ZINC02275477

 MMsINC code: MMs00452300
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)CN2CC(CCC2)(C)C)cc1
InChI:   InChI=1/C26H32N2O2/c1-19-25(24(29)17-27-14-8-13-26(2,3)18-27)22-15-21(30-4)11-12-23(22)28(19)16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.06095  SlogP: 5.57772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774431  Sterimol/B1: 2.27623  Sterimol/B2: 3.10308  Sterimol/B3: 5.76672
  Sterimol/B4: 10.6053  Sterimol/L: 17.4784 
 
 Surface and Volume Properties
  Accessible surface: 703.171  Positive charged surface: 480.166  Negative charged surface: 217.47  Volume: 422.125
  Hydrophobic surface: 626.463  Hydrophilic surface: 76.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00452301
AURORAFEINCHEMIE-ZINC02275477