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CHEMDIV-ZINC02974842

 MMsINC code: MMs00900277
Type: Neutral
Formula: C25H26N4O
SMILES:   O1C(CN(CC1C)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C25H26N4O/c1-17-8-7-11-21(12-17)29-15-22(20-9-5-4-6-10-20)23-24(26-16-27-25(23)29)28-13-18(2)30-19(3)14-28/h4-12,15-16,18-19H,13-14H2,1-3H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.61744  SlogP: 5.00952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118993  Sterimol/B1: 3.08429  Sterimol/B2: 4.9273  Sterimol/B3: 5.56656
  Sterimol/B4: 6.92568  Sterimol/L: 16.6758 
 
 Surface and Volume Properties
  Accessible surface: 649.139  Positive charged surface: 444.947  Negative charged surface: 200.849  Volume: 399.5
  Hydrophobic surface: 544.933  Hydrophilic surface: 104.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.