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PUBCHEM-ZINC03737878

 MMsINC code: MMs03064958
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-6-8-17(19(13-16)14(2)3)22-23-18(10-11-24-22)20-12-15(26-4)7-9-21(20)25-23/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.42791  SlogP: 4.00297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129883  Sterimol/B1: 2.48637  Sterimol/B2: 3.87129  Sterimol/B3: 5.08015
  Sterimol/B4: 9.37442  Sterimol/L: 18.2792 
 
 Surface and Volume Properties
  Accessible surface: 677.1  Positive charged surface: 505.564  Negative charged surface: 166.942  Volume: 381.375
  Hydrophobic surface: 556.217  Hydrophilic surface: 120.883
 
 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:


MMs03064957
PUBCHEM-ZINC03737878