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PUBCHEM-ZINC02867715

 MMsINC code: MMs02947198
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(N1CCN(CC1)C1CCCCC1)c1cc(nc2c1cc(cc2)C)-c1ccncc1
InChI:   InChI=1/C26H30N4O/c1-19-7-8-24-22(17-19)23(18-25(28-24)20-9-11-27-12-10-20)26(31)30-15-13-29(14-16-30)21-5-3-2-4-6-21/h7-12,17-18,21H,2-6,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -5.14239  SlogP: 4.69572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148514  Sterimol/B1: 2.12053  Sterimol/B2: 3.87505  Sterimol/B3: 5.37482
  Sterimol/B4: 12.3288  Sterimol/L: 15.7315 
 
 Surface and Volume Properties
  Accessible surface: 698.618  Positive charged surface: 506.406  Negative charged surface: 182.931  Volume: 417.25
  Hydrophobic surface: 635.572  Hydrophilic surface: 63.046
 
 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: 0
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Ions/Tautomers related molecules


MMs02947199
PUBCHEM-ZINC02867715