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PUBCHEM-ZINC02089655

MMsINC code: MMs02871747

Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H28N2O2/c1-2-15-29-20-12-8-9-18(16-20)24-17-22(21-13-6-7-14-23(21)27-24)25(28)26-19-10-4-3-5-11-19/h6-9,12-14,16-17,19H,2-5,10-11,15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.56523  SlogP: 5.7531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019343  Sterimol/B1: 3.33599  Sterimol/B2: 3.39916  Sterimol/B3: 3.58273
  Sterimol/B4: 9.60943  Sterimol/L: 20.8432 
 
 Surface and Volume Properties
  Accessible surface: 712.908  Positive charged surface: 469.15  Negative charged surface: 234.036  Volume: 397.5
  Hydrophobic surface: 639.466  Hydrophilic surface: 73.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.