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CHEMDIV-ZINC04793033

 MMsINC code: MMs00956701
Type: Neutral
Formula: C27H29N3O4
SMILES:   O1CCOC12CCN(CC2)C(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C27H29N3O4/c1-28-17-21(18-7-5-6-10-22(18)28)24-23(19-8-3-4-9-20(19)25(31)29(24)2)26(32)30-13-11-27(12-14-30)33-15-16-34-27/h3-10,17,23-24H,11-16H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -4.5443  SlogP: 3.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934894  Sterimol/B1: 2.08108  Sterimol/B2: 3.43453  Sterimol/B3: 3.80673
  Sterimol/B4: 11.5583  Sterimol/L: 17.2095 
 
 Surface and Volume Properties
  Accessible surface: 682.11  Positive charged surface: 484.699  Negative charged surface: 194.181  Volume: 437.875
  Hydrophobic surface: 621.179  Hydrophilic surface: 60.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.