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IBS-ZINC02420459

 MMsINC code: MMs01858284
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1ccccc1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O2/c1-15(2)17-8-10-18(11-9-17)19-12-22-21(23(29)13-19)14-26-25(27-22)28-24(30)20-7-5-4-6-16(20)3/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,27,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.0653  SlogP: 5.07339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228364  Sterimol/B1: 3.20441  Sterimol/B2: 4.06717  Sterimol/B3: 4.76757
  Sterimol/B4: 6.79024  Sterimol/L: 21.6986 
 
 Surface and Volume Properties
  Accessible surface: 696.069  Positive charged surface: 449.217  Negative charged surface: 246.852  Volume: 394.625
  Hydrophobic surface: 553.993  Hydrophilic surface: 142.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.