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IBS-ZINC02424506

 MMsINC code: MMs01859632
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)Cc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O2/c1-16(2)18-8-10-19(11-9-18)20-13-22-21(23(29)14-20)15-26-25(27-22)28-24(30)12-17-6-4-3-5-7-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,26,27,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.65285  SlogP: 4.69384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327944  Sterimol/B1: 2.09223  Sterimol/B2: 3.59846  Sterimol/B3: 4.1534
  Sterimol/B4: 7.91069  Sterimol/L: 23.0303 
 
 Surface and Volume Properties
  Accessible surface: 715.008  Positive charged surface: 465.732  Negative charged surface: 249.277  Volume: 396.875
  Hydrophobic surface: 562.661  Hydrophilic surface: 152.347
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.