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IBS-ZINC04116451

 MMsINC code: MMs01881116
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(CN1CCCCC1)Cn1cc(c2c1cccc2)\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C25H28N2O2/c28-22(18-26-15-7-2-8-16-26)19-27-17-21(23-11-5-6-12-24(23)27)13-14-25(29)20-9-3-1-4-10-20/h1,3-6,9-14,17,22,28H,2,7-8,15-16,18-19H2/b14-13+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.59692  SlogP: 4.6506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508372  Sterimol/B1: 2.42151  Sterimol/B2: 3.75512  Sterimol/B3: 3.91343
  Sterimol/B4: 11.0056  Sterimol/L: 19.3231 
 
 Surface and Volume Properties
  Accessible surface: 717.604  Positive charged surface: 440.04  Negative charged surface: 271.566  Volume: 403.25
  Hydrophobic surface: 636.544  Hydrophilic surface: 81.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01881117
IBS-ZINC04116451