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CHEMDIV-ZINC04658122

 MMsINC code: MMs00939773
Type: Neutral
Formula: C25H27N5O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)CC)-c2ccccc2)cc1
InChI:   InChI=1/C25H27N5O/c1-3-28-13-15-29(16-14-28)24-23-22(19-7-5-4-6-8-19)17-30(25(23)27-18-26-24)20-9-11-21(31-2)12-10-20/h4-12,17-18H,3,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.62194  SlogP: 4.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057644  Sterimol/B1: 2.40828  Sterimol/B2: 4.08096  Sterimol/B3: 4.93374
  Sterimol/B4: 7.56061  Sterimol/L: 20.6797 
 
 Surface and Volume Properties
  Accessible surface: 691.014  Positive charged surface: 506.151  Negative charged surface: 181.314  Volume: 414.375
  Hydrophobic surface: 589.305  Hydrophilic surface: 101.709
 
 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


MMs00939774
CHEMDIV-ZINC04658122