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PUBCHEM-ZINC06345238

 MMsINC code: MMs03678722
Type: Neutral
Formula: C20H25N3O3
SMILES:   OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NCC1CCCCC1
InChI:   InChI=1/C20H25N3O3/c24-13-18(19(25)21-12-14-6-2-1-3-7-14)23-20(26)17-11-10-15-8-4-5-9-16(15)22-17/h4-5,8-11,14,18,24H,1-3,6-7,12-13H2,(H,21,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -4.41687  SlogP: 2.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364294  Sterimol/B1: 3.2427  Sterimol/B2: 3.51483  Sterimol/B3: 3.97738
  Sterimol/B4: 6.01956  Sterimol/L: 20.2287 
 
 Surface and Volume Properties
  Accessible surface: 644.67  Positive charged surface: 433.526  Negative charged surface: 205.609  Volume: 349.75
  Hydrophobic surface: 506.649  Hydrophilic surface: 138.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.