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CHEMDIV-ZINC04885628

 MMsINC code: MMs00961261
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-16-6-5-7-18(14-16)26-13-12-25(15-17(26)2)22(27)11-10-21-23-19-8-3-4-9-20(19)24-21/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.29165  SlogP: 3.54119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419087  Sterimol/B1: 2.52442  Sterimol/B2: 3.5003  Sterimol/B3: 5.41163
  Sterimol/B4: 6.04725  Sterimol/L: 20.4442 
 
 Surface and Volume Properties
  Accessible surface: 665.1  Positive charged surface: 454.475  Negative charged surface: 210.625  Volume: 365.25
  Hydrophobic surface: 568.407  Hydrophilic surface: 96.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.