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AURORAFEINCHEMIE-ZINC02111790

 MMsINC code: MMs00450425
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CCCCC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C25H30N2O2/c1-4-5-10-17-29-22-14-9-6-11-19(22)15-16-25-24(2,3)20-12-7-8-13-21(20)27(25)18-23(28)26-25/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,26,28)/b16-15+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -6.16059  SlogP: 4.8927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126193  Sterimol/B1: 3.50541  Sterimol/B2: 5.4259  Sterimol/B3: 5.51817
  Sterimol/B4: 9.15627  Sterimol/L: 16.9011 
 
 Surface and Volume Properties
  Accessible surface: 693.295  Positive charged surface: 453.031  Negative charged surface: 240.264  Volume: 402.625
  Hydrophobic surface: 560.861  Hydrophilic surface: 132.434
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.