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CHEMDIV-ZINC02494303

 MMsINC code: MMs00881579
Type: Neutral
Formula: C20H29N3O4
SMILES:   o1cccc1CN(C(=O)C1NC(=O)CC1)C(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C20H29N3O4/c1-3-20(2,19(26)21-14-7-4-5-8-14)23(13-15-9-6-12-27-15)18(25)16-10-11-17(24)22-16/h6,9,12,14,16H,3-5,7-8,10-11,13H2,1-2H3,(H,21,26)(H,22,24)/t16-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.56637  SlogP: 2.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120047  Sterimol/B1: 2.51512  Sterimol/B2: 2.77855  Sterimol/B3: 5.00939
  Sterimol/B4: 9.37596  Sterimol/L: 16.807 
 
 Surface and Volume Properties
  Accessible surface: 602.139  Positive charged surface: 391.348  Negative charged surface: 210.791  Volume: 366
  Hydrophobic surface: 456.739  Hydrophilic surface: 145.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.