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ENAMINE-ZINC03356452

 MMsINC code: MMs01392983
Type: Neutral
Formula: C20H25N5O
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2nc3n(c2)C(=CC(=N3)C)C)cc1
InChI:   InChI=1/C20H25N5O/c1-15-12-16(2)25-14-17(22-20(25)21-15)13-23-8-10-24(11-9-23)18-4-6-19(26-3)7-5-18/h4-7,12,14H,8-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.62076  SlogP: 3.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917103  Sterimol/B1: 2.32968  Sterimol/B2: 2.37774  Sterimol/B3: 6.35622
  Sterimol/B4: 6.94387  Sterimol/L: 19.5711 
 
 Surface and Volume Properties
  Accessible surface: 638.915  Positive charged surface: 463.848  Negative charged surface: 175.067  Volume: 352.25
  Hydrophobic surface: 545.134  Hydrophilic surface: 93.781
 
 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


MMs01392984
ENAMINE-ZINC03356452