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NCID-ZINC01588625

 MMsINC code: MMs02244103
Type: Ionized
Formula: C22H31N2O4+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C(CCCCC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H30N2O4/c1-15-7-10-18(11-8-15)24-22(28)6-4-3-5-16(2)23-14-21(27)17-9-12-19(25)20(26)13-17/h7-13,16,21,23,25-27H,3-6,14H2,1-2H3,(H,24,28)/p+1/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.45934  SlogP: 2.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194675  Sterimol/B1: 3.36774  Sterimol/B2: 3.71691  Sterimol/B3: 4.53412
  Sterimol/B4: 6.87641  Sterimol/L: 24.2844 
 
 Surface and Volume Properties
  Accessible surface: 740.88  Positive charged surface: 505.449  Negative charged surface: 235.431  Volume: 396.875
  Hydrophobic surface: 543.997  Hydrophilic surface: 196.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02244102
NCID-ZINC01588625