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ENAMINE-ZINC03338039

 MMsINC code: MMs01381159
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H25N3OS/c1-14-15(2)26-21-19(14)20(25)22-18(23-21)13-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=76.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.29974  SlogP: 4.09301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540159  Sterimol/B1: 2.88266  Sterimol/B2: 4.15892  Sterimol/B3: 4.98916
  Sterimol/B4: 5.9595  Sterimol/L: 17.2225 
 
 Surface and Volume Properties
  Accessible surface: 635.671  Positive charged surface: 412.99  Negative charged surface: 222.68  Volume: 361.75
  Hydrophobic surface: 561.342  Hydrophilic surface: 74.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01381160
ENAMINE-ZINC03338039