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PUBCHEM-ZINC05626524

 MMsINC code: MMs03328834
Type: Neutral
Formula: C20H21N3O3
SMILES:   o1cccc1CNC(=O)C1CCCCC1c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3/c24-19(21-12-13-6-5-11-26-13)15-8-2-1-7-14(15)18-22-17-10-4-3-9-16(17)20(25)23-18/h3-6,9-11,14-15H,1-2,7-8,12H2,(H,21,24)(H,22,23,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.85648  SlogP: 3.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143947  Sterimol/B1: 3.3238  Sterimol/B2: 4.12955  Sterimol/B3: 4.80448
  Sterimol/B4: 8.47351  Sterimol/L: 16.1136 
 
 Surface and Volume Properties
  Accessible surface: 608.456  Positive charged surface: 380.583  Negative charged surface: 222.399  Volume: 336.75
  Hydrophobic surface: 498.852  Hydrophilic surface: 109.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.