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NCID-ZINC01669489

 MMsINC code: MMs02305566
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C25H32N2O3/c1-19-8-9-20(2)22(18-19)25(28)24(27-12-16-30-17-13-27)23(21-6-4-3-5-7-21)26-10-14-29-15-11-26/h3-9,18,23-24H,10-17H2,1-2H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.78427  SlogP: 3.35594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266741  Sterimol/B1: 2.17332  Sterimol/B2: 5.1475  Sterimol/B3: 6.71483
  Sterimol/B4: 7.47466  Sterimol/L: 13.3841 
 
 Surface and Volume Properties
  Accessible surface: 618.458  Positive charged surface: 477.154  Negative charged surface: 141.304  Volume: 410.375
  Hydrophobic surface: 588.764  Hydrophilic surface: 29.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02305567
NCID-ZINC01669489