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CHEMBRIDGE-ZINC01231024

 MMsINC code: MMs00692427
Type: Ionized
Formula: C23H33N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C23H32N2O2/c1-18(2)23-10-9-22(15-19(23)3)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-10,15,18,21,26H,11-14,16-17H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.529 g/mol  logS: -4.95509  SlogP: 2.26322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324029  Sterimol/B1: 2.33471  Sterimol/B2: 2.69866  Sterimol/B3: 4.55034
  Sterimol/B4: 6.18872  Sterimol/L: 22.8957 
 
 Surface and Volume Properties
  Accessible surface: 711.485  Positive charged surface: 514.374  Negative charged surface: 197.111  Volume: 399.875
  Hydrophobic surface: 611.273  Hydrophilic surface: 100.212
 
 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:


MMs00692426
CHEMBRIDGE-ZINC01231024