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IFLAB-ZINC05299798

 MMsINC code: MMs02090304
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)Nc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C17H21N3O3/c1-2-23-16(21)12-6-5-9-20(11-12)17(22)19-15-10-18-14-8-4-3-7-13(14)15/h3-4,7-8,10,12,18H,2,5-6,9,11H2,1H3,(H,19,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.65634  SlogP: 2.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191018  Sterimol/B1: 2.17924  Sterimol/B2: 2.88448  Sterimol/B3: 3.23603
  Sterimol/B4: 7.98072  Sterimol/L: 18.3468 
 
 Surface and Volume Properties
  Accessible surface: 584.549  Positive charged surface: 394.334  Negative charged surface: 183.989  Volume: 305.125
  Hydrophobic surface: 451.277  Hydrophilic surface: 133.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.