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CHEMDIV-ZINC02714378

 MMsINC code: MMs00885353
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1NC1CCCCCC1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4/c1-19-13-15-22(16-14-19)30-17-23(20-9-5-4-6-10-20)24-25(27-18-28-26(24)30)29-21-11-7-2-3-8-12-21/h4-6,9-10,13-18,21H,2-3,7-8,11-12H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -8.52695  SlogP: 6.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520329  Sterimol/B1: 3.40211  Sterimol/B2: 3.7364  Sterimol/B3: 3.86438
  Sterimol/B4: 8.49818  Sterimol/L: 18.8892 
 
 Surface and Volume Properties
  Accessible surface: 689.53  Positive charged surface: 456.65  Negative charged surface: 227.705  Volume: 409.625
  Hydrophobic surface: 632.867  Hydrophilic surface: 56.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.