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PUBCHEM-ZINC07009649

 MMsINC code: MMs03909864
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(CC(=O)N1CC[NH+](CC1)C(C)c1ccc(cc1)C(C)C)c1cc(O)ccc1
InChI:   InChI=1/C23H30N2O3/c1-17(2)19-7-9-20(10-8-19)18(3)24-11-13-25(14-12-24)23(27)16-28-22-6-4-5-21(26)15-22/h4-10,15,17-18,26H,11-14,16H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.7617  SlogP: 2.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406902  Sterimol/B1: 3.30932  Sterimol/B2: 3.80391  Sterimol/B3: 4.28849
  Sterimol/B4: 7.81068  Sterimol/L: 20.7836 
 
 Surface and Volume Properties
  Accessible surface: 709.358  Positive charged surface: 492.075  Negative charged surface: 217.283  Volume: 400.375
  Hydrophobic surface: 552.744  Hydrophilic surface: 156.614
 
 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:


MMs03909863
PUBCHEM-ZINC07009649