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AURORAFEINCHEMIE-ZINC04090560

 MMsINC code: MMs00468575
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H25N3O3/c1-30-24(29)22(13-17-15-26-21-11-5-3-9-19(17)21)27-23(28)12-6-7-16-14-25-20-10-4-2-8-18(16)20/h2-5,8-11,14-15,22,25-26H,6-7,12-13H2,1H3,(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.49351  SlogP: 3.87234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073521  Sterimol/B1: 2.16321  Sterimol/B2: 3.82306  Sterimol/B3: 4.35378
  Sterimol/B4: 11.9613  Sterimol/L: 16.9722 
 
 Surface and Volume Properties
  Accessible surface: 711.095  Positive charged surface: 462.372  Negative charged surface: 242.017  Volume: 396.5
  Hydrophobic surface: 560.072  Hydrophilic surface: 151.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.