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PUBCHEM-ZINC01851695

 MMsINC code: MMs02825953
Type: Neutral
Formula: C19H27N3O3
SMILES:   O(CCOC)c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C19H27N3O3/c1-4-22(5-2)11-10-20-19(23)16-14-18(25-13-12-24-3)21-17-9-7-6-8-15(16)17/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.17614  SlogP: 2.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338878  Sterimol/B1: 2.30099  Sterimol/B2: 4.16954  Sterimol/B3: 4.9356
  Sterimol/B4: 9.9924  Sterimol/L: 17.0061 
 
 Surface and Volume Properties
  Accessible surface: 676.166  Positive charged surface: 510.673  Negative charged surface: 160.326  Volume: 352.625
  Hydrophobic surface: 562.144  Hydrophilic surface: 114.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02825954
PUBCHEM-ZINC01851695