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NCID-ZINC01672002

 MMsINC code: MMs02308102
Type: Ionized
Formula: C26H35N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1cc(ccc1)C(C)C
InChI:   InChI=1/C26H34N2O3/c1-20(2)22-9-6-10-23(19-22)26(29)25(28-13-17-31-18-14-28)24(21-7-4-3-5-8-21)27-11-15-30-16-12-27/h3-10,19-20,24-25H,11-18H2,1-2H3/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -5.3164  SlogP: 2.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134016  Sterimol/B1: 4.33753  Sterimol/B2: 4.43014  Sterimol/B3: 4.90759
  Sterimol/B4: 7.50068  Sterimol/L: 16.064 
 
 Surface and Volume Properties
  Accessible surface: 679.444  Positive charged surface: 521.072  Negative charged surface: 158.372  Volume: 443.125
  Hydrophobic surface: 593.345  Hydrophilic surface: 86.099
 
 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:


MMs02308101
NCID-ZINC01672002