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AURORAFEINCHEMIE-ZINC02104497

 MMsINC code: MMs00450066
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CC=C
InChI:   InChI=1/C24H23N3O3/c1-3-11-26-14-21(28)27-20(24(26)29)13-18-17-9-4-5-10-19(17)25-22(18)23(27)15-7-6-8-16(12-15)30-2/h3-10,12,20,23,25H,1,11,13-14H2,2H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.58164  SlogP: 3.14287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174906  Sterimol/B1: 2.12704  Sterimol/B2: 2.15619  Sterimol/B3: 6.70362
  Sterimol/B4: 9.71565  Sterimol/L: 16.4368 
 
 Surface and Volume Properties
  Accessible surface: 660.438  Positive charged surface: 411.627  Negative charged surface: 242.917  Volume: 382.75
  Hydrophobic surface: 515.73  Hydrophilic surface: 144.708
 
 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.