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IBS-ZINC04328490

 MMsINC code: MMs01884907
Type: Neutral
Formula: C16H18N4O
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(c1)C#N)N(CC)CC
InChI:   InChI=1/C16H18N4O/c1-4-20(5-2)16-18-13(11-17)10-15(19-16)12-6-8-14(21-3)9-7-12/h6-10H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -4.42072  SlogP: 2.87008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420524  Sterimol/B1: 2.12732  Sterimol/B2: 4.48383  Sterimol/B3: 5.56189
  Sterimol/B4: 6.59253  Sterimol/L: 16.4557 
 
 Surface and Volume Properties
  Accessible surface: 544.553  Positive charged surface: 359.276  Negative charged surface: 180.098  Volume: 288.5
  Hydrophobic surface: 370.586  Hydrophilic surface: 173.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.