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AURORAFEINCHEMIE-ZINC06664282

 MMsINC code: MMs00477324
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C(C)(C)c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-25(2,19-13-7-4-8-14-19)24(29)28-22(17-18-11-5-3-6-12-18)23-26-20-15-9-10-16-21(20)27-23/h3-16,22H,17H2,1-2H3,(H,26,27)(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -5.84481  SlogP: 5.03617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137297  Sterimol/B1: 3.07088  Sterimol/B2: 4.78983  Sterimol/B3: 6.65925
  Sterimol/B4: 7.3033  Sterimol/L: 15.4415 
 
 Surface and Volume Properties
  Accessible surface: 658.911  Positive charged surface: 371.116  Negative charged surface: 287.795  Volume: 391.25
  Hydrophobic surface: 591.643  Hydrophilic surface: 67.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.