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CHEMDIV-ZINC04571427

 MMsINC code: MMs00938081
Type: Neutral
Formula: C21H31N3O3
SMILES:   O=C(NCC(=O)N(C(CC)(C(=O)NC1CCCCC1)C)C)c1ccccc1
InChI:   InChI=1/C21H31N3O3/c1-4-21(2,20(27)23-17-13-9-6-10-14-17)24(3)18(25)15-22-19(26)16-11-7-5-8-12-16/h5,7-8,11-12,17H,4,6,9-10,13-15H2,1-3H3,(H,22,26)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -4.09749  SlogP: 2.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621445  Sterimol/B1: 1.99749  Sterimol/B2: 2.48694  Sterimol/B3: 5.73526
  Sterimol/B4: 7.33356  Sterimol/L: 20.2212 
 
 Surface and Volume Properties
  Accessible surface: 659.663  Positive charged surface: 441.512  Negative charged surface: 218.151  Volume: 379.625
  Hydrophobic surface: 546.324  Hydrophilic surface: 113.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.