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NCID-ZINC01669489

 MMsINC code: MMs02305567
Type: Ionized
Formula: C25H33N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1cc(ccc1C)C
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/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -4.75988  SlogP: 1.93884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268272  Sterimol/B1: 2.12051  Sterimol/B2: 5.19688  Sterimol/B3: 7.12295
  Sterimol/B4: 8.47541  Sterimol/L: 14.8486 
 
 Surface and Volume Properties
  Accessible surface: 657.984  Positive charged surface: 487.83  Negative charged surface: 170.154  Volume: 426.125
  Hydrophobic surface: 614.878  Hydrophilic surface: 43.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02305566
NCID-ZINC01669489