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COMGENEX-ZINC06688861

 MMsINC code: MMs01183896
Type: Tautomer
Formula: C22H29N3O3
SMILES:   O1C(OCC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1nccn1C)(C)C
InChI:   InChI=1/C22H29N3O3/c1-22(2)27-15-19(28-22)13-25(14-20-23-10-11-24(20)3)21(26)18-9-8-16-6-4-5-7-17(16)12-18/h4-7,10-11,18-19H,8-9,12-15H2,1-3H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=86.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.18451  SlogP: 3.33084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07136  Sterimol/B1: 2.20831  Sterimol/B2: 3.04129  Sterimol/B3: 4.92665
  Sterimol/B4: 9.44897  Sterimol/L: 16.2802 
 
 Surface and Volume Properties
  Accessible surface: 646.5  Positive charged surface: 472.732  Negative charged surface: 173.768  Volume: 385.625
  Hydrophobic surface: 548.054  Hydrophilic surface: 98.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01183895
COMGENEX-ZINC06688861