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ASINEX-ZINC00104119

 MMsINC code: MMs00075646
Type: Neutral
Formula: C21H21N3
SMILES:   n12c(nnc1-c1ccccc1)-c1c(CC23CCCCC3)cccc1
InChI:   InChI=1/C21H21N3/c1-3-9-16(10-4-1)19-22-23-20-18-12-6-5-11-17(18)15-21(24(19)20)13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2

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Potential Energy
Epot(MMFF94)=435.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.42 g/mol  logS: -6.90372  SlogP: 5.13907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119978  Sterimol/B1: 3.12103  Sterimol/B2: 3.91238  Sterimol/B3: 4.92465
  Sterimol/B4: 5.74712  Sterimol/L: 15.2059 
 
 Surface and Volume Properties
  Accessible surface: 517.814  Positive charged surface: 310.096  Negative charged surface: 207.717  Volume: 311.75
  Hydrophobic surface: 481.996  Hydrophilic surface: 35.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.