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COMGENEX-ZINC06723624

 MMsINC code: MMs01194353
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C)C1CCC1
InChI:   InChI=1/C22H31N3O/c1-15(2)25(22(26)19-7-6-8-19)14-21-23-9-10-24(21)13-20-17(4)11-16(3)12-18(20)5/h9-12,15,19H,6-8,13-14H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.42323  SlogP: 4.92656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134172  Sterimol/B1: 3.28243  Sterimol/B2: 3.92096  Sterimol/B3: 5.05954
  Sterimol/B4: 6.64116  Sterimol/L: 15.8448 
 
 Surface and Volume Properties
  Accessible surface: 608.464  Positive charged surface: 331.936  Negative charged surface: 149.838  Volume: 373.5
  Hydrophobic surface: 541.89  Hydrophilic surface: 66.574
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.