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PUBCHEM-ZINC06417756

 MMsINC code: MMs03718890
Type: Neutral
Formula: C20H30N4O
SMILES:   O=C(N)c1c(-c2ncccc2)c(n(CCCN(C)C)c1C)CCCC
InChI:   InChI=1/C20H30N4O/c1-5-6-11-17-19(16-10-7-8-12-22-16)18(20(21)25)15(2)24(17)14-9-13-23(3)4/h7-8,10,12H,5-6,9,11,13-14H2,1-4H3,(H2,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -3.06992  SlogP: 3.51809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146222  Sterimol/B1: 2.51708  Sterimol/B2: 2.68816  Sterimol/B3: 5.99795
  Sterimol/B4: 10.9162  Sterimol/L: 16.2182 
 
 Surface and Volume Properties
  Accessible surface: 647.901  Positive charged surface: 495.282  Negative charged surface: 152.62  Volume: 365.875
  Hydrophobic surface: 519.035  Hydrophilic surface: 128.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03718891
PUBCHEM-ZINC06417756