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CHEMDIV-ZINC07007404

 MMsINC code: MMs01072020
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(NCCCN(C)C1CCCCC1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C21H31N3O/c1-15-16(2)23-20-11-10-17(14-19(15)20)21(25)22-12-7-13-24(3)18-8-5-4-6-9-18/h10-11,14,18,23H,4-9,12-13H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.86557  SlogP: 4.16914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165593  Sterimol/B1: 2.11418  Sterimol/B2: 3.3239  Sterimol/B3: 3.34968
  Sterimol/B4: 6.59825  Sterimol/L: 21.8798 
 
 Surface and Volume Properties
  Accessible surface: 667.888  Positive charged surface: 483.886  Negative charged surface: 178.197  Volume: 363.75
  Hydrophobic surface: 592.811  Hydrophilic surface: 75.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01072021
CHEMDIV-ZINC07007404