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ASINEX-ZINC04475804

 MMsINC code: MMs00339594
Type: Ionized
Formula: C21H24N5O3+
SMILES:   O1CC[NH+](CC1)C(c1ccccc1)c1nnnn1-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -3.50053  SlogP: 0.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155147  Sterimol/B1: 2.67339  Sterimol/B2: 4.73902  Sterimol/B3: 6.41463
  Sterimol/B4: 6.72219  Sterimol/L: 16.8401 
 
 Surface and Volume Properties
  Accessible surface: 667.751  Positive charged surface: 417.06  Negative charged surface: 217.418  Volume: 381.625
  Hydrophobic surface: 553.386  Hydrophilic surface: 114.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00339593
ASINEX-ZINC04475804