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ENAMINE-ZINC03505233

 MMsINC code: MMs01479299
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(=O)c1c2CCCCCc2nc2c1cccc2)C(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C24H30N2O3/c1-16(23(27)25-17-10-4-2-5-11-17)29-24(28)22-18-12-6-3-7-14-20(18)26-21-15-9-8-13-19(21)22/h8-9,13,15-17H,2-7,10-12,14H2,1H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.9301  SlogP: 4.49784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411329  Sterimol/B1: 2.49801  Sterimol/B2: 3.07236  Sterimol/B3: 4.30351
  Sterimol/B4: 9.69506  Sterimol/L: 18.5955 
 
 Surface and Volume Properties
  Accessible surface: 686.824  Positive charged surface: 463.492  Negative charged surface: 218.026  Volume: 393.875
  Hydrophobic surface: 593.791  Hydrophilic surface: 93.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.