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CHEMDIV-ZINC03655832

 MMsINC code: MMs00914971
Type: Ionized
Formula: C19H29N2O5+
SMILES:   O(CC(O)C[NH2+]CCCO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C19H28N2O5/c1-4-25-19(24)18-13(2)21(3)17-7-6-15(10-16(17)18)26-12-14(23)11-20-8-5-9-22/h6-7,10,14,20,22-23H,4-5,8-9,11-12H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.45 g/mol  logS: -2.18074  SlogP: 0.70812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012392  Sterimol/B1: 2.5301  Sterimol/B2: 2.97623  Sterimol/B3: 3.00261
  Sterimol/B4: 8.97698  Sterimol/L: 21.5852 
 
 Surface and Volume Properties
  Accessible surface: 693.999  Positive charged surface: 523.89  Negative charged surface: 164.133  Volume: 367.125
  Hydrophobic surface: 517.899  Hydrophilic surface: 176.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00914970
CHEMDIV-ZINC03655832