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KEYORGANICS-ZINC04024185

 MMsINC code: MMs02116672
Type: Tautomer
Formula: C27H29N3
SMILES:   [nH]1nc(cc1-c1c2c(ccc1)cccc2)C1CCN(CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C27H29N3/c1-19-10-11-20(2)23(16-19)18-30-14-12-22(13-15-30)26-17-27(29-28-26)25-9-5-7-21-6-3-4-8-24(21)25/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,28,29)

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Potential Energy
Epot(MMFF94)=99.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -7.3225  SlogP: 6.49274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810601  Sterimol/B1: 2.20425  Sterimol/B2: 3.54927  Sterimol/B3: 6.5513
  Sterimol/B4: 6.90541  Sterimol/L: 19.7355 
 
 Surface and Volume Properties
  Accessible surface: 704.096  Positive charged surface: 447.003  Negative charged surface: 247.204  Volume: 413.75
  Hydrophobic surface: 651.198  Hydrophilic surface: 52.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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MMs02116671
KEYORGANICS-ZINC04024185