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ENAMINE-ZINC03208535

 MMsINC code: MMs01306854
Type: Neutral
Formula: C25H36N6+2
SMILES:   [nH+]1c2n(cc1Cc1[nH+]c3n(c1)C(=CC(=N3)CCC)CCC)C(=CC(=N2)CCC)
CCC
InChI:   InChI=1/C25H34N6/c1-5-9-18-14-22(11-7-3)30-16-20(28-24(30)26-18)13-21-17-31-23(12-8-4)15-19(10-6-2)27-25(31)29-21/h14-17H,5-13H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.12363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.605 g/mol  logS: -6.89391  SlogP: 5.56297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788778  Sterimol/B1: 2.1652  Sterimol/B2: 4.08498  Sterimol/B3: 6.36584
  Sterimol/B4: 10.6301  Sterimol/L: 19.4531 
 
 Surface and Volume Properties
  Accessible surface: 816.89  Positive charged surface: 648.725  Negative charged surface: 168.165  Volume: 447.5
  Hydrophobic surface: 606.933  Hydrophilic surface: 209.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01306855
ENAMINE-ZINC03208535