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CHEMBRIDGE-ZINC04819397

 MMsINC code: MMs00791427
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O3/c1-28-23-10-7-21(8-11-23)26-14-12-25(13-15-26)17-22(27)18-29-24-9-6-19-4-2-3-5-20(19)16-24/h2-11,16,22,27H,12-15,17-18H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.90507  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225637  Sterimol/B1: 3.06941  Sterimol/B2: 3.94861  Sterimol/B3: 4.13855
  Sterimol/B4: 4.16264  Sterimol/L: 25.3398 
 
 Surface and Volume Properties
  Accessible surface: 716.059  Positive charged surface: 510.883  Negative charged surface: 194.586  Volume: 401.125
  Hydrophobic surface: 645.969  Hydrophilic surface: 70.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00791426
CHEMBRIDGE-ZINC04819397