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COMGENEX-ZINC04421771

 MMsINC code: MMs01138434
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C26H32N4O/c1-6-28-11-13-29(14-12-28)26(31)25-17-23(22-9-8-19(3)20(4)16-22)27-30(25)24-10-7-18(2)15-21(24)5/h7-10,15-17H,6,11-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -6.0832  SlogP: 4.55068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986863  Sterimol/B1: 2.05135  Sterimol/B2: 3.24779  Sterimol/B3: 5.12071
  Sterimol/B4: 13.7996  Sterimol/L: 16.2304 
 
 Surface and Volume Properties
  Accessible surface: 737.542  Positive charged surface: 505.634  Negative charged surface: 231.908  Volume: 434.125
  Hydrophobic surface: 681.92  Hydrophilic surface: 55.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01138435
COMGENEX-ZINC04421771