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COMGENEX-ZINC04408113

 MMsINC code: MMs01136981
Type: Neutral
Formula: C20H33N3O2
SMILES:   O=C(N(CC=C)CC(=O)N(Cc1n(ccc1)C)CC(C)C)C(C)(C)C
InChI:   InChI=1/C20H33N3O2/c1-8-11-22(19(25)20(4,5)6)15-18(24)23(13-16(2)3)14-17-10-9-12-21(17)7/h8-10,12,16H,1,11,13-15H2,2-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -1.8214  SlogP: 3.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197828  Sterimol/B1: 2.25021  Sterimol/B2: 2.52004  Sterimol/B3: 6.08791
  Sterimol/B4: 8.97237  Sterimol/L: 13.968 
 
 Surface and Volume Properties
  Accessible surface: 607.869  Positive charged surface: 412.499  Negative charged surface: 195.37  Volume: 375
  Hydrophobic surface: 435.039  Hydrophilic surface: 172.83
 
 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.