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FDA-ZINC02001884

 MMsINC code: MMs01725723
Type: Neutral
Formula: C20H33N3O4
SMILES:   O(CC(O)CNC(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)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.501 g/mol  logS: -2.8853  SlogP: 2.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438351  Sterimol/B1: 2.06718  Sterimol/B2: 3.95186  Sterimol/B3: 6.09897
  Sterimol/B4: 6.32539  Sterimol/L: 20.6821 
 
 Surface and Volume Properties
  Accessible surface: 716.302  Positive charged surface: 504.189  Negative charged surface: 212.114  Volume: 389.125
  Hydrophobic surface: 508.29  Hydrophilic surface: 208.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01725724
FDA-ZINC02001884