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CHEMDIV-ZINC04793605

 MMsINC code: MMs00956937
Type: Neutral
Formula: C29H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCc1ccc(cc1)CC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C29H29N3O2/c1-4-19-13-15-20(16-14-19)17-30-28(33)26-22-10-5-6-11-23(22)29(34)32(3)27(26)24-18-31(2)25-12-8-7-9-21(24)25/h5-16,18,26-27H,4,17H2,1-3H3,(H,30,33)/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.57 g/mol  logS: -6.36487  SlogP: 5.68867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136871  Sterimol/B1: 4.76963  Sterimol/B2: 5.31419  Sterimol/B3: 5.79781
  Sterimol/B4: 6.80737  Sterimol/L: 17.9189 
 
 Surface and Volume Properties
  Accessible surface: 736.353  Positive charged surface: 477.749  Negative charged surface: 256.117  Volume: 454.625
  Hydrophobic surface: 654.322  Hydrophilic surface: 82.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.