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VITASM-ZINC02497015

 MMsINC code: MMs03951055
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(NC(=O)C)cc1)C1CCCCC1
InChI:   InChI=1/C20H29N3O3/c1-13(2)18(23-19(25)15-7-5-4-6-8-15)20(26)22-17-11-9-16(10-12-17)21-14(3)24/h9-13,15,18H,4-8H2,1-3H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -4.55426  SlogP: 3.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062085  Sterimol/B1: 2.01267  Sterimol/B2: 3.3584  Sterimol/B3: 6.20435
  Sterimol/B4: 7.82166  Sterimol/L: 19.7815 
 
 Surface and Volume Properties
  Accessible surface: 652.258  Positive charged surface: 446.449  Negative charged surface: 205.809  Volume: 359.625
  Hydrophobic surface: 512.769  Hydrophilic surface: 139.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.