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PUBCHEM-ZINC05986489

 MMsINC code: MMs03478728
Type: Neutral
Formula: C17H21N3O2
SMILES:   o1cc(nc1-c1ccccc1N)C(=O)NC1CCCCC1C
InChI:   InChI=1/C17H21N3O2/c1-11-6-2-5-9-14(11)19-16(21)15-10-22-17(20-15)12-7-3-4-8-13(12)18/h3-4,7-8,10-11,14H,2,5-6,9,18H2,1H3,(H,19,21)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.57791  SlogP: 3.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620116  Sterimol/B1: 2.57846  Sterimol/B2: 2.7502  Sterimol/B3: 4.7135
  Sterimol/B4: 6.47225  Sterimol/L: 16.5269 
 
 Surface and Volume Properties
  Accessible surface: 563.642  Positive charged surface: 372.354  Negative charged surface: 191.289  Volume: 298.875
  Hydrophobic surface: 438.307  Hydrophilic surface: 125.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.