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PUBCHEM-ZINC04156519

 MMsINC code: MMs03094448
Type: Neutral
Formula: C29H32N4O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCN(CC1)c1ccc(OC)cc1)c1n2c(nc1)C(=CC
=C2)C
InChI:   InChI=1/C29H32N4O3/c1-21-6-5-13-33-27(20-30-29(21)33)26(22-7-4-8-25(18-22)36-3)19-28(34)32-16-14-31(15-17-32)23-9-11-24(35-2)12-10-23/h4-13,18,20,26H,14-17,19H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.6 g/mol  logS: -4.38293  SlogP: 4.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786697  Sterimol/B1: 2.42123  Sterimol/B2: 3.14069  Sterimol/B3: 6.3152
  Sterimol/B4: 11.496  Sterimol/L: 21.7018 
 
 Surface and Volume Properties
  Accessible surface: 811.276  Positive charged surface: 578.279  Negative charged surface: 232.997  Volume: 479.625
  Hydrophobic surface: 747.909  Hydrophilic surface: 63.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.