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IBS-ZINC04024625

 MMsINC code: MMs01874603
Type: Neutral
Formula: C25H35N3O2
SMILES:   OC1CC2CCC3C4CC\C(=N\NC(=O)c5ccncc5)\C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H35N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h9-10,13-14,17-21,29H,3-8,11-12,15H2,1-2H3,(H,28,30)/b27-22-/t17-,18-,19+,20+,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -5.43563  SlogP: 4.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111756  Sterimol/B1: 2.98674  Sterimol/B2: 4.6882  Sterimol/B3: 5.06576
  Sterimol/B4: 6.61454  Sterimol/L: 17.0525 
 
 Surface and Volume Properties
  Accessible surface: 633.859  Positive charged surface: 450.515  Negative charged surface: 183.344  Volume: 409
  Hydrophobic surface: 489.224  Hydrophilic surface: 144.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.