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IBS-ZINC02293076

 MMsINC code: MMs01825512
Type: Neutral
Formula: C20H21N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(C(=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H21N3O3/c1-14(19(24)16-13-21-17-6-3-2-5-15(16)17)22-8-10-23(11-9-22)20(25)18-7-4-12-26-18/h2-7,12-14,21H,8-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.93968  SlogP: 2.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339749  Sterimol/B1: 2.13258  Sterimol/B2: 2.90957  Sterimol/B3: 5.08184
  Sterimol/B4: 5.6647  Sterimol/L: 19.6124 
 
 Surface and Volume Properties
  Accessible surface: 597.264  Positive charged surface: 360.513  Negative charged surface: 230.773  Volume: 335.875
  Hydrophobic surface: 479.802  Hydrophilic surface: 117.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01825513
IBS-ZINC02293076