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PUBCHEM-ZINC06119583

 MMsINC code: MMs03548442
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C24H30N2O3/c1-15-8-7-13-19(16(15)2)26-22(27)14-29-24(28)23-17-9-3-5-11-20(17)25-21-12-6-4-10-18(21)23/h3,5,9,11,15-16,19H,4,6-8,10,12-14H2,1-2H3,(H,26,27)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.80466  SlogP: 4.21124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594963  Sterimol/B1: 2.14755  Sterimol/B2: 5.51546  Sterimol/B3: 5.6844
  Sterimol/B4: 6.53969  Sterimol/L: 17.3113 
 
 Surface and Volume Properties
  Accessible surface: 692.452  Positive charged surface: 466.665  Negative charged surface: 220.3  Volume: 393.875
  Hydrophobic surface: 569.773  Hydrophilic surface: 122.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.