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AURORAFEINCHEMIE-ZINC06664272

 MMsINC code: MMs00477319
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)Cc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H24N4O2/c1-17(30)26-20-13-11-19(12-14-20)16-24(31)27-23(15-18-7-3-2-4-8-18)25-28-21-9-5-6-10-22(21)29-25/h2-14,23H,15-16H2,1H3,(H,26,30)(H,27,31)(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.65072  SlogP: 4.25944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697397  Sterimol/B1: 3.07725  Sterimol/B2: 4.55738  Sterimol/B3: 7.33361
  Sterimol/B4: 8.62815  Sterimol/L: 17.0517 
 
 Surface and Volume Properties
  Accessible surface: 723.148  Positive charged surface: 427.694  Negative charged surface: 295.454  Volume: 407.25
  Hydrophobic surface: 621.774  Hydrophilic surface: 101.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.