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CHEMDIV-ZINC06804024

 MMsINC code: MMs01031197
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1Nc2cc(ccc2N2C1CCC2)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C20H25N3O2/c24-19(21-11-10-14-5-2-1-3-6-14)15-8-9-17-16(13-15)22-20(25)18-7-4-12-23(17)18/h5,8-9,13,18H,1-4,6-7,10-12H2,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.32908  SlogP: 3.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290418  Sterimol/B1: 2.96346  Sterimol/B2: 3.0767  Sterimol/B3: 3.96476
  Sterimol/B4: 5.20819  Sterimol/L: 19.5953 
 
 Surface and Volume Properties
  Accessible surface: 617.274  Positive charged surface: 439.865  Negative charged surface: 177.409  Volume: 337
  Hydrophobic surface: 482.262  Hydrophilic surface: 135.012
 
 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.