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PUBCHEM-ZINC05566298

 MMsINC code: MMs03308592
Type: Ionized
Formula: C21H25N2O4+
SMILES:   OC12CC[NH+]3C4CC(\C(\C3)=C\C)C(=CN(c3c1cccc3)C24O)C(OC)=O
InChI:   InChI=1/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3/p+1/b13-3+/t14-,18-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -3.09216  SlogP: 0.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251622  Sterimol/B1: 2.10393  Sterimol/B2: 2.48353  Sterimol/B3: 6.69783
  Sterimol/B4: 7.39403  Sterimol/L: 14.0981 
 
 Surface and Volume Properties
  Accessible surface: 567.285  Positive charged surface: 408.741  Negative charged surface: 158.545  Volume: 352.125
  Hydrophobic surface: 443.326  Hydrophilic surface: 123.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03308591
PUBCHEM-ZINC05566298