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PUBCHEM-ZINC06119548

 MMsINC code: MMs03548427
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C25H24N2O3/c1-16-14-17-8-2-7-13-22(17)27(16)23(28)15-30-25(29)24-18-9-3-5-11-20(18)26-21-12-6-4-10-19(21)24/h2-3,5,7-9,11,13,16H,4,6,10,12,14-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.84548  SlogP: 4.24811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12625  Sterimol/B1: 2.27091  Sterimol/B2: 4.12317  Sterimol/B3: 7.83926
  Sterimol/B4: 7.9007  Sterimol/L: 16.6551 
 
 Surface and Volume Properties
  Accessible surface: 680.677  Positive charged surface: 422.611  Negative charged surface: 252.596  Volume: 385.25
  Hydrophobic surface: 587.54  Hydrophilic surface: 93.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.