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CHEMDIV-ZINC06912688

 MMsINC code: MMs01059954
Type: Neutral
Formula: C23H35N3O
SMILES:   O=C(NCCCN1CCCCC1CC)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C23H35N3O/c1-5-20-10-7-8-14-25(20)15-9-13-24-23(27)19-11-12-22-21(16-19)17(3)18(4)26(22)6-2/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -3.89878  SlogP: 4.92884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326021  Sterimol/B1: 2.13143  Sterimol/B2: 3.63798  Sterimol/B3: 5.76503
  Sterimol/B4: 6.62233  Sterimol/L: 20.165 
 
 Surface and Volume Properties
  Accessible surface: 700.577  Positive charged surface: 500.994  Negative charged surface: 194.037  Volume: 398.75
  Hydrophobic surface: 610.5  Hydrophilic surface: 90.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01059955
CHEMDIV-ZINC06912688