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IFLAB-ZINC04583296

 MMsINC code: MMs02061202
Type: Neutral
Formula: C23H31N5O2
SMILES:   O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C23H31N5O2/c1-2-30-20-9-7-19(8-10-20)23(29)28-17-15-27(16-18-28)22-12-11-21(24-25-22)26-13-5-3-4-6-14-26/h7-12H,2-6,13-18H2,1H3

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Potential Energy
Epot(MMFF94)=216.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.91373  SlogP: 3.2181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482081  Sterimol/B1: 2.12946  Sterimol/B2: 3.95495  Sterimol/B3: 4.0868
  Sterimol/B4: 8.825  Sterimol/L: 21.6207 
 
 Surface and Volume Properties
  Accessible surface: 722.92  Positive charged surface: 527.871  Negative charged surface: 195.05  Volume: 406.875
  Hydrophobic surface: 601.961  Hydrophilic surface: 120.959
 
 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.