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IBS-ZINC02256814

 MMsINC code: MMs01816601
Type: Neutral
Formula: C25H33NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H33NO2/c1-18(2)28-23-15-13-21(14-16-23)24(20-11-9-19(3)10-12-20)17-25(27)26-22-7-5-4-6-8-22/h9-16,18,22,24H,4-8,17H2,1-3H3,(H,26,27)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -5.76672  SlogP: 5.75312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719282  Sterimol/B1: 2.02643  Sterimol/B2: 3.94986  Sterimol/B3: 4.04437
  Sterimol/B4: 10.4174  Sterimol/L: 19.4448 
 
 Surface and Volume Properties
  Accessible surface: 722.38  Positive charged surface: 505.661  Negative charged surface: 216.719  Volume: 405.75
  Hydrophobic surface: 649.853  Hydrophilic surface: 72.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.