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IFLAB-ZINC04583346

 MMsINC code: MMs02061242
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C20H25N5O3/c1-27-17-4-2-3-16(15-17)20(26)25-9-7-23(8-10-25)18-5-6-19(22-21-18)24-11-13-28-14-12-24/h2-6,15H,7-14H2,1H3

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Potential Energy
Epot(MMFF94)=221.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -2.92208  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516636  Sterimol/B1: 2.16847  Sterimol/B2: 2.93807  Sterimol/B3: 5.1822
  Sterimol/B4: 7.90529  Sterimol/L: 19.1797 
 
 Surface and Volume Properties
  Accessible surface: 653.77  Positive charged surface: 497.595  Negative charged surface: 156.175  Volume: 363.5
  Hydrophobic surface: 537.181  Hydrophilic surface: 116.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.