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CHEMDIV-ZINC02974850

 MMsINC code: MMs00900281
Type: Neutral
Formula: C25H27N5O
SMILES:   OCCN1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(26-18-27-25(23)30)29-12-10-28(11-13-29)14-15-31/h2-9,16-18,31H,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.51573  SlogP: 3.51022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723326  Sterimol/B1: 2.39147  Sterimol/B2: 5.41552  Sterimol/B3: 5.5942
  Sterimol/B4: 6.49205  Sterimol/L: 19.031 
 
 Surface and Volume Properties
  Accessible surface: 695.831  Positive charged surface: 498.56  Negative charged surface: 194.394  Volume: 413.125
  Hydrophobic surface: 578.805  Hydrophilic surface: 117.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00900282
CHEMDIV-ZINC02974850