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ENAMINE-ZINC03163487

 MMsINC code: MMs01291758
Type: Neutral
Formula: C30H32N2O4
SMILES:   O(C(=O)c1cc2c(nc1-c1nc3c(cc1C(OC(CCC)C)=O)cccc3)cccc2)C(CCC)
C
InChI:   InChI=1/C30H32N2O4/c1-5-11-19(3)35-29(33)23-17-21-13-7-9-15-25(21)31-27(23)28-24(30(34)36-20(4)12-6-2)18-22-14-8-10-16-26(22)32-28/h7-10,13-20H,5-6,11-12H2,1-4H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.596 g/mol  logS: -8.43222  SlogP: 7.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349458  Sterimol/B1: 4.04869  Sterimol/B2: 6.71435  Sterimol/B3: 7.52695
  Sterimol/B4: 8.29753  Sterimol/L: 18.5174 
 
 Surface and Volume Properties
  Accessible surface: 830.03  Positive charged surface: 530.301  Negative charged surface: 290.027  Volume: 486.875
  Hydrophobic surface: 703.411  Hydrophilic surface: 126.619
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.