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IBS-ZINC02128842

 MMsINC code: MMs01792132
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC1C2N(CCC1)CCCC2
InChI:   InChI=1/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.74314  SlogP: 3.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083241  Sterimol/B1: 2.70834  Sterimol/B2: 4.41971  Sterimol/B3: 5.44951
  Sterimol/B4: 7.75518  Sterimol/L: 20.5016 
 
 Surface and Volume Properties
  Accessible surface: 731.727  Positive charged surface: 541.887  Negative charged surface: 189.84  Volume: 399.5
  Hydrophobic surface: 674.648  Hydrophilic surface: 57.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01792133
IBS-ZINC02128842