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CHEMDIV-ZINC04178859

 MMsINC code: MMs00931053
Type: Neutral
Formula: C21H24N4O
SMILES:   Oc1c2ncccc2ccc1C(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C21H24N4O/c1-2-24-11-13-25(14-12-24)20(17-6-3-9-22-15-17)18-8-7-16-5-4-10-23-19(16)21(18)26/h3-10,15,20,26H,2,11-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -2.36662  SlogP: 3.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110983  Sterimol/B1: 3.29233  Sterimol/B2: 3.75768  Sterimol/B3: 4.19419
  Sterimol/B4: 8.18488  Sterimol/L: 16.7007 
 
 Surface and Volume Properties
  Accessible surface: 605.216  Positive charged surface: 454.199  Negative charged surface: 145.522  Volume: 349
  Hydrophobic surface: 511.414  Hydrophilic surface: 93.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00931054
CHEMDIV-ZINC04178859