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PUBCHEM-ZINC05720844

 MMsINC code: MMs03358509
Type: Neutral
Formula: C18H26N4O
SMILES:   O1C(CN(CC1C)c1nc(nc2c1cccc2)CCN(C)C)C
InChI:   InChI=1/C18H26N4O/c1-13-11-22(12-14(2)23-13)18-15-7-5-6-8-16(15)19-17(20-18)9-10-21(3)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.08373  SlogP: 2.34747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167084  Sterimol/B1: 2.28034  Sterimol/B2: 3.16798  Sterimol/B3: 7.07653
  Sterimol/B4: 9.09545  Sterimol/L: 14.5989 
 
 Surface and Volume Properties
  Accessible surface: 611.593  Positive charged surface: 471.975  Negative charged surface: 135.33  Volume: 325.875
  Hydrophobic surface: 526.873  Hydrophilic surface: 84.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03358510
PUBCHEM-ZINC05720844