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PUBCHEM-ZINC06556864

 MMsINC code: MMs03794763
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H26N4O2/c1-14-4-5-16(12-15(14)2)17-13-18(22(3)21-17)19(24)20-6-7-23-8-10-25-11-9-23/h4-5,12-13H,6-11H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.54637  SlogP: 2.12514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176182  Sterimol/B1: 2.43902  Sterimol/B2: 3.10816  Sterimol/B3: 3.12484
  Sterimol/B4: 8.63072  Sterimol/L: 19.3655 
 
 Surface and Volume Properties
  Accessible surface: 646.797  Positive charged surface: 483.034  Negative charged surface: 163.763  Volume: 346.75
  Hydrophobic surface: 566.265  Hydrophilic surface: 80.532
 
 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


MMs03794764
PUBCHEM-ZINC06556864