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CHEMDIV-ZINC03045021

 MMsINC code: MMs00907472
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(C)C
InChI:   InChI=1/C22H25N3O2/c1-4-27-17-11-9-16(10-12-17)21-15-19(22(26)23-13-14-25(2)3)18-7-5-6-8-20(18)24-21/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.79021  SlogP: 3.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166175  Sterimol/B1: 2.91527  Sterimol/B2: 2.95609  Sterimol/B3: 3.19398
  Sterimol/B4: 12.0146  Sterimol/L: 17.5843 
 
 Surface and Volume Properties
  Accessible surface: 682.989  Positive charged surface: 469.935  Negative charged surface: 201.676  Volume: 369.875
  Hydrophobic surface: 594.838  Hydrophilic surface: 88.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00907473
CHEMDIV-ZINC03045021