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PUBCHEM-ZINC05114679

 MMsINC code: MMs03202918
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC(CCCC)CC)ccc2NC(C)C
InChI:   InChI=1/C25H32N2O2/c1-5-7-10-17(6-2)15-26-20-13-14-21(27-16(3)4)23-22(20)24(28)18-11-8-9-12-19(18)25(23)29/h8-9,11-14,16-17,26-27H,5-7,10,15H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -6.92397  SlogP: 5.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948108  Sterimol/B1: 2.24059  Sterimol/B2: 4.17262  Sterimol/B3: 6.77711
  Sterimol/B4: 9.84797  Sterimol/L: 16.386 
 
 Surface and Volume Properties
  Accessible surface: 725.679  Positive charged surface: 495.524  Negative charged surface: 230.156  Volume: 411.375
  Hydrophobic surface: 580.382  Hydrophilic surface: 145.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.