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PUBCHEM-ZINC06273625

 MMsINC code: MMs03652394
Type: Neutral
Formula: C24H34N4O3
SMILES:   O(CCN(CC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C)C(=O)NCCCC)C
InChI:   InChI=1/C24H34N4O3/c1-4-5-12-25-24(30)27(16-17-31-3)18-22(29)28-15-14-26-13-6-7-21(26)23(28)20-10-8-19(2)9-11-20/h6-11,13,23H,4-5,12,14-18H2,1-3H3,(H,25,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.40047  SlogP: 3.54812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142546  Sterimol/B1: 3.72767  Sterimol/B2: 5.1014  Sterimol/B3: 5.56376
  Sterimol/B4: 9.88956  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 755.291  Positive charged surface: 580.244  Negative charged surface: 175.046  Volume: 436.125
  Hydrophobic surface: 672.428  Hydrophilic surface: 82.863
 
 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.