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PUBCHEM-ZINC06476657

 MMsINC code: MMs03756274
Type: Neutral
Formula: C17H21N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H21N3O2/c21-17(18-8-3-9-20-10-12-22-13-11-20)16-7-6-14-4-1-2-5-15(14)19-16/h1-2,4-7H,3,8-13H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.66361  SlogP: 1.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207328  Sterimol/B1: 2.92961  Sterimol/B2: 3.34607  Sterimol/B3: 3.42957
  Sterimol/B4: 6.53719  Sterimol/L: 18.3891 
 
 Surface and Volume Properties
  Accessible surface: 575.323  Positive charged surface: 410.393  Negative charged surface: 159.394  Volume: 300.125
  Hydrophobic surface: 492.942  Hydrophilic surface: 82.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03756275
PUBCHEM-ZINC06476657