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CHEMBLOCK-ZINC01063772

 MMsINC code: MMs00512241
Type: Neutral
Formula: C18H25N5O3
SMILES:   O(CC)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C18H25N5O3/c1-4-26-18(25)19-14-5-6-16-15(11-14)20-17(21(16)3)12-22-7-9-23(10-8-22)13(2)24/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -2.23076  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789521  Sterimol/B1: 2.53317  Sterimol/B2: 4.16731  Sterimol/B3: 4.77592
  Sterimol/B4: 7.23529  Sterimol/L: 19.3282 
 
 Surface and Volume Properties
  Accessible surface: 644.787  Positive charged surface: 473.567  Negative charged surface: 171.22  Volume: 346.25
  Hydrophobic surface: 487.455  Hydrophilic surface: 157.332
 
 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


MMs00512242
CHEMBLOCK-ZINC01063772