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AURORAFEINCHEMIE-ZINC02110950

 MMsINC code: MMs00450376
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C23H23N3O3/c1-3-29-19-11-7-5-9-15(19)22-21-16(14-8-4-6-10-17(14)24-21)12-18-23(28)25(2)13-20(27)26(18)22/h4-11,18,22,24H,3,12-13H2,1-2H3/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.41262  SlogP: 2.97677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19362  Sterimol/B1: 2.28071  Sterimol/B2: 3.45402  Sterimol/B3: 7.47732
  Sterimol/B4: 8.73893  Sterimol/L: 15.4482 
 
 Surface and Volume Properties
  Accessible surface: 627.645  Positive charged surface: 440.651  Negative charged surface: 182.837  Volume: 367.375
  Hydrophobic surface: 540.484  Hydrophilic surface: 87.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.