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IFLAB-ZINC04583249

 MMsINC code: MMs02061162
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C21H27N5O2/c1-28-18-7-5-17(6-8-18)21(27)26-15-13-25(14-16-26)20-10-9-19(22-23-20)24-11-3-2-4-12-24/h5-10H,2-4,11-16H2,1H3

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Potential Energy
Epot(MMFF94)=196.666 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: 0.0450752  Sterimol/B1: 2.27461  Sterimol/B2: 3.37279  Sterimol/B3: 4.30847
  Sterimol/B4: 8.50559  Sterimol/L: 19.6424 
 
 Surface and Volume Properties
  Accessible surface: 665.51  Positive charged surface: 499.213  Negative charged surface: 166.297  Volume: 369.875
  Hydrophobic surface: 563.422  Hydrophilic surface: 102.088
 
 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.