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BACHEM-ZINC02560739

 MMsINC code: MMs00483860
Type: Neutral
Formula: C20H30N4O2
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C(NCCC#N)C(C)C)CC(C)C
InChI:   InChI=1/C20H30N4O2/c1-14(2)13-17(19(25)23-16-9-6-5-7-10-16)24-20(26)18(15(3)4)22-12-8-11-21/h5-7,9-10,14-15,17-18,22H,8,12-13H2,1-4H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -4.07594  SlogP: 2.68388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744599  Sterimol/B1: 2.08645  Sterimol/B2: 3.52492  Sterimol/B3: 4.49589
  Sterimol/B4: 9.5436  Sterimol/L: 19.379 
 
 Surface and Volume Properties
  Accessible surface: 673.35  Positive charged surface: 445.911  Negative charged surface: 227.44  Volume: 372.375
  Hydrophobic surface: 474.706  Hydrophilic surface: 198.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.