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IFLAB-ZINC04583295

 MMsINC code: MMs02061201
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C22H29N5O2/c1-29-19-8-6-18(7-9-19)22(28)27-16-14-26(15-17-27)21-11-10-20(23-24-21)25-12-4-2-3-5-13-25/h6-11H,2-5,12-17H2,1H3

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Potential Energy
Epot(MMFF94)=218.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.58652  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540852  Sterimol/B1: 2.22716  Sterimol/B2: 3.99863  Sterimol/B3: 4.15449
  Sterimol/B4: 8.18957  Sterimol/L: 20.2823 
 
 Surface and Volume Properties
  Accessible surface: 687.124  Positive charged surface: 511.764  Negative charged surface: 175.36  Volume: 387.75
  Hydrophobic surface: 586.25  Hydrophilic surface: 100.874
 
 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.