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AURORAFEINCHEMIE-ZINC05348681

 MMsINC code: MMs00474611
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCCC)C1=O)Cc1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-2-3-13-27-21(28)19-18(14-15-9-5-4-6-10-15)26-24(20(19)22(27)29)16-11-7-8-12-17(16)25-23(24)30/h4-12,18-20,26H,2-3,13-14H2,1H3,(H,25,30)/t18-,19+,20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.61441  SlogP: 2.76127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196013  Sterimol/B1: 2.89575  Sterimol/B2: 5.82501  Sterimol/B3: 5.84001
  Sterimol/B4: 6.65282  Sterimol/L: 15.7459 
 
 Surface and Volume Properties
  Accessible surface: 646.619  Positive charged surface: 400.126  Negative charged surface: 246.493  Volume: 387.25
  Hydrophobic surface: 513.375  Hydrophilic surface: 133.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.