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PUBCHEM-ZINC00741965

 MMsINC code: MMs02735566
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C25H33N3O2/c1-4-18(3)26-25(30)22-17-20(13-14-23(22)28-15-9-10-16-28)27-24(29)21(5-2)19-11-7-6-8-12-19/h6-8,11-14,17-18,21H,4-5,9-10,15-16H2,1-3H3,(H,26,30)(H,27,29)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.61544  SlogP: 4.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786715  Sterimol/B1: 2.47145  Sterimol/B2: 2.48982  Sterimol/B3: 5.41564
  Sterimol/B4: 10.6532  Sterimol/L: 17.2128 
 
 Surface and Volume Properties
  Accessible surface: 741.849  Positive charged surface: 523.286  Negative charged surface: 218.562  Volume: 426.875
  Hydrophobic surface: 615.655  Hydrophilic surface: 126.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.