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PUBCHEM-ZINC06450178

 MMsINC code: MMs03739390
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(N\N=C/1\CC(CC=C\1C)C(C)=C)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C22H29N3O2/c1-14(2)12-21(26)23-19-10-8-17(9-11-19)22(27)25-24-20-13-18(15(3)4)7-6-16(20)5/h6,8-11,14,18H,3,7,12-13H2,1-2,4-5H3,(H,23,26)(H,25,27)/b24-20-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -5.46962  SlogP: 4.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210288  Sterimol/B1: 2.63348  Sterimol/B2: 2.74325  Sterimol/B3: 4.14607
  Sterimol/B4: 6.06448  Sterimol/L: 22.4958 
 
 Surface and Volume Properties
  Accessible surface: 689.658  Positive charged surface: 443.006  Negative charged surface: 246.652  Volume: 380.75
  Hydrophobic surface: 503.077  Hydrophilic surface: 186.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.