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CHEMDIV-ZINC01365585

 MMsINC code: MMs00865459
Type: Neutral
Formula: C21H31N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H31N3O3/c1-27-19-10-6-5-7-17(19)15-22-20(25)16-11-13-24(14-12-16)21(26)23-18-8-3-2-4-9-18/h5-7,10,16,18H,2-4,8-9,11-15H2,1H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.26919  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513391  Sterimol/B1: 2.36433  Sterimol/B2: 3.53606  Sterimol/B3: 5.74583
  Sterimol/B4: 6.83625  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 698.132  Positive charged surface: 539.862  Negative charged surface: 158.27  Volume: 377.875
  Hydrophobic surface: 622.574  Hydrophilic surface: 75.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.