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NCID-ZINC01592318

 MMsINC code: MMs02246902
Type: Ionized
Formula: C24H29N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O2/c1-19-6-9-22(10-7-19)26-14-12-25(13-15-26)17-23(27)18-28-24-11-8-20-4-2-3-5-21(20)16-24/h2-11,16,23,27H,12-15,17-18H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -5.32861  SlogP: 2.29302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246261  Sterimol/B1: 2.85216  Sterimol/B2: 3.73134  Sterimol/B3: 4.26618
  Sterimol/B4: 4.38997  Sterimol/L: 24.0677 
 
 Surface and Volume Properties
  Accessible surface: 700.773  Positive charged surface: 480.679  Negative charged surface: 211.476  Volume: 396.375
  Hydrophobic surface: 636.774  Hydrophilic surface: 63.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02246901
NCID-ZINC01592318