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AURORAFEINCHEMIE-ZINC04000359

 MMsINC code: MMs00460595
Type: Neutral
Formula: C25H39N3O2
SMILES:   OC12C(CCCC1)C(N(CC2)CC(=O)N1CCCC1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H39N3O2/c1-3-26(4-2)21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,30)15-18-28(24)19-23(29)27-16-7-8-17-27/h10-13,22,24,30H,3-9,14-19H2,1-2H3/t22-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.606 g/mol  logS: -3.95089  SlogP: 3.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143509  Sterimol/B1: 2.79867  Sterimol/B2: 4.76198  Sterimol/B3: 6.42257
  Sterimol/B4: 8.38485  Sterimol/L: 14.171 
 
 Surface and Volume Properties
  Accessible surface: 699.295  Positive charged surface: 540.877  Negative charged surface: 158.418  Volume: 434.5
  Hydrophobic surface: 581.369  Hydrophilic surface: 117.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00460596
AURORAFEINCHEMIE-ZINC04000359