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PUBCHEM-ZINC06069486

 MMsINC code: MMs03522388
Type: Neutral
Formula: C19H20N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCN)C
InChI:   InChI=1/C19H20N4O/c1-11-13-5-7-21-19(22-8-6-20)16(13)10-15-14-9-12(24-2)3-4-17(14)23-18(11)15/h3-5,7,9-10,23H,6,8,20H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -4.15113  SlogP: 3.55692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105563  Sterimol/B1: 1.97092  Sterimol/B2: 2.36462  Sterimol/B3: 2.5091
  Sterimol/B4: 10.1099  Sterimol/L: 15.6549 
 
 Surface and Volume Properties
  Accessible surface: 588.631  Positive charged surface: 415.086  Negative charged surface: 150.454  Volume: 314.75
  Hydrophobic surface: 467.69  Hydrophilic surface: 120.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03522389
PUBCHEM-ZINC06069486