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COMGENEX-ZINC04607241

 MMsINC code: MMs01151815
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C24H27N3O4/c1-16-14-26(15-17(2)31-16)24(28)23-13-22(18-6-5-7-21(12-18)30-4)25-27(23)19-8-10-20(29-3)11-9-19/h5-13,16-17H,14-15H2,1-4H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.17369  SlogP: 3.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726909  Sterimol/B1: 2.51085  Sterimol/B2: 4.04126  Sterimol/B3: 4.8581
  Sterimol/B4: 9.94023  Sterimol/L: 17.1776 
 
 Surface and Volume Properties
  Accessible surface: 714.559  Positive charged surface: 503.002  Negative charged surface: 211.558  Volume: 407.125
  Hydrophobic surface: 607.75  Hydrophilic surface: 106.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.