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IFLAB-ZINC04583247

 MMsINC code: MMs02061160
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C)c1ccccc1C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C21H27N5O2/c1-28-18-8-4-3-7-17(18)21(27)26-15-13-25(14-16-26)20-10-9-19(22-23-20)24-11-5-2-6-12-24/h3-4,7-10H,2,5-6,11-16H2,1H3

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Potential Energy
Epot(MMFF94)=197.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.38475  SlogP: 2.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846056  Sterimol/B1: 2.37035  Sterimol/B2: 2.53126  Sterimol/B3: 7.20081
  Sterimol/B4: 7.27484  Sterimol/L: 18.2616 
 
 Surface and Volume Properties
  Accessible surface: 660.645  Positive charged surface: 500.288  Negative charged surface: 160.357  Volume: 373.375
  Hydrophobic surface: 571.307  Hydrophilic surface: 89.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.