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FDA-ZINC02001884

 MMsINC code: MMs01725724
Type: Ionized
Formula: C20H34N3O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(=O)N(CC)CC)cc1C(=O)C
InChI:   InChI=1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -2.86091  SlogP: 1.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759752  Sterimol/B1: 2.23004  Sterimol/B2: 4.26667  Sterimol/B3: 6.02294
  Sterimol/B4: 6.3284  Sterimol/L: 19.245 
 
 Surface and Volume Properties
  Accessible surface: 711.26  Positive charged surface: 514.953  Negative charged surface: 196.308  Volume: 395.5
  Hydrophobic surface: 539.237  Hydrophilic surface: 172.023
 
 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:


MMs01725723
FDA-ZINC02001884