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CHEMDIV-ZINC04921130

 MMsINC code: MMs00967793
Type: Neutral
Formula: C22H30N4O2
SMILES:   o1nc(nc1CCC(=O)N1CCC(N2CCCCC2)CC1)-c1ccc(cc1)C
InChI:   InChI=1/C22H30N4O2/c1-17-5-7-18(8-6-17)22-23-20(28-24-22)9-10-21(27)26-15-11-19(12-16-26)25-13-3-2-4-14-25/h5-8,19H,2-4,9-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.8456  SlogP: 3.45449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045481  Sterimol/B1: 2.59371  Sterimol/B2: 3.46805  Sterimol/B3: 3.62466
  Sterimol/B4: 8.24782  Sterimol/L: 20.1565 
 
 Surface and Volume Properties
  Accessible surface: 697.862  Positive charged surface: 499.107  Negative charged surface: 198.755  Volume: 385.25
  Hydrophobic surface: 618.442  Hydrophilic surface: 79.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00967794
CHEMDIV-ZINC04921130