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ENAMINE-ZINC03603540

 MMsINC code: MMs01521812
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H22N4O2/c1-24-16-6-3-15(4-7-16)5-8-17(23)21-11-13-22(14-12-21)18-19-9-2-10-20-18/h2-4,6-7,9-10H,5,8,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.79398  SlogP: 1.76657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505356  Sterimol/B1: 3.13831  Sterimol/B2: 3.18272  Sterimol/B3: 4.55061
  Sterimol/B4: 6.27028  Sterimol/L: 19.4967 
 
 Surface and Volume Properties
  Accessible surface: 608.15  Positive charged surface: 477.569  Negative charged surface: 130.582  Volume: 321.25
  Hydrophobic surface: 534.582  Hydrophilic surface: 73.568
 
 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: no related molecules available.