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CHEMDIV-ZINC04920883

 MMsINC code: MMs00967697
Type: Neutral
Formula: C18H24N4O2
SMILES:   o1nc(nc1CCC(=O)N1CCN(CC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O2/c1-3-21-10-12-22(13-11-21)17(23)9-8-16-19-18(20-24-16)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.01512  SlogP: 2.14169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427321  Sterimol/B1: 1.969  Sterimol/B2: 3.86022  Sterimol/B3: 3.97898
  Sterimol/B4: 7.33313  Sterimol/L: 19.8369 
 
 Surface and Volume Properties
  Accessible surface: 626.005  Positive charged surface: 442.805  Negative charged surface: 183.199  Volume: 328.625
  Hydrophobic surface: 521.907  Hydrophilic surface: 104.098
 
 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


MMs00967698
CHEMDIV-ZINC04920883