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CHEMDIV-ZINC03655827

 MMsINC code: MMs00914961
Type: Ionized
Formula: C20H31N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H30N2O4/c1-7-25-19(24)18-13(2)22(6)17-9-8-15(10-16(17)18)26-12-14(23)11-21-20(3,4)5/h8-10,14,21,23H,7,11-12H2,1-6H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.478 g/mol  logS: -3.16314  SlogP: 2.12422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281307  Sterimol/B1: 2.54966  Sterimol/B2: 2.93664  Sterimol/B3: 4.28391
  Sterimol/B4: 10.0869  Sterimol/L: 18.8165 
 
 Surface and Volume Properties
  Accessible surface: 689.668  Positive charged surface: 505.87  Negative charged surface: 178.106  Volume: 377.125
  Hydrophobic surface: 537.742  Hydrophilic surface: 151.926
 
 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:


MMs00914960
CHEMDIV-ZINC03655827