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COMGENEX-ZINC06871171

 MMsINC code: MMs01218620
Type: Tautomer
Formula: C26H34N2O3
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cc1ccc(cc1)C)C2CNC(=O)C1CCCC1
InChI:   InChI=1/C26H34N2O3/c1-18-8-10-19(11-9-18)17-28-13-12-21-14-24(30-2)25(31-3)15-22(21)23(28)16-27-26(29)20-6-4-5-7-20/h8-11,14-15,20,23H,4-7,12-13,16-17H2,1-3H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.29465  SlogP: 4.77989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20344  Sterimol/B1: 3.43788  Sterimol/B2: 3.93137  Sterimol/B3: 5.28295
  Sterimol/B4: 9.70777  Sterimol/L: 16.4416 
 
 Surface and Volume Properties
  Accessible surface: 712.385  Positive charged surface: 543.729  Negative charged surface: 168.656  Volume: 434.625
  Hydrophobic surface: 664.665  Hydrophilic surface: 47.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01218619
COMGENEX-ZINC06871171