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PUBCHEM-ZINC05139351

 MMsINC code: MMs03211350
Type: Neutral
Formula: C20H28N4O2
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCC(O)CN(CC)CC)C
InChI:   InChI=1/C20H28N4O2/c1-5-24(6-2)12-15(26)11-22-20-18-16-9-14(25)7-8-17(16)23(4)19(18)13(3)10-21-20/h7-10,15,25-26H,5-6,11-12H2,1-4H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.41334  SlogP: 3.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439481  Sterimol/B1: 2.42439  Sterimol/B2: 4.63988  Sterimol/B3: 4.99547
  Sterimol/B4: 7.40235  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 649.701  Positive charged surface: 463.882  Negative charged surface: 172.937  Volume: 362.25
  Hydrophobic surface: 500.879  Hydrophilic surface: 148.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03211351
PUBCHEM-ZINC05139351