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PUBCHEM-ZINC06476660

 MMsINC code: MMs03756277
Type: Neutral
Formula: C18H21N3O3
SMILES:   OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NC1CCCC1
InChI:   InChI=1/C18H21N3O3/c22-11-16(18(24)19-13-6-2-3-7-13)21-17(23)15-10-9-12-5-1-4-8-14(12)20-15/h1,4-5,8-10,13,16,22H,2-3,6-7,11H2,(H,19,24)(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.19842  SlogP: 1.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625523  Sterimol/B1: 3.16418  Sterimol/B2: 3.91977  Sterimol/B3: 4.4078
  Sterimol/B4: 6.0877  Sterimol/L: 18.2095 
 
 Surface and Volume Properties
  Accessible surface: 606.525  Positive charged surface: 391.538  Negative charged surface: 209.451  Volume: 316.25
  Hydrophobic surface: 473.356  Hydrophilic surface: 133.169
 
 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.