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PUBCHEM-ZINC00668653

 MMsINC code: MMs02724060
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C25H28N2O2/c1-4-29-20-14-12-19(13-15-20)24-16-22(21-10-5-6-11-23(21)26-24)25(28)27-17(2)8-7-9-18(27)3/h5-6,10-18H,4,7-9H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.1949  SlogP: 5.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724352  Sterimol/B1: 3.85804  Sterimol/B2: 4.04755  Sterimol/B3: 4.44118
  Sterimol/B4: 9.09304  Sterimol/L: 16.8387 
 
 Surface and Volume Properties
  Accessible surface: 668.777  Positive charged surface: 431.946  Negative charged surface: 227.432  Volume: 394.5
  Hydrophobic surface: 572.873  Hydrophilic surface: 95.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.