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CHEMDIV-ZINC00104396

 MMsINC code: MMs00832893
Type: Ionized
Formula: C21H30N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O/c1-5-18-16(4)21(17-8-6-7-9-19(17)22-18)23-20(25)13-24-11-14(2)10-15(3)12-24/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,25)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -3.88233  SlogP: 2.60489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868101  Sterimol/B1: 2.44922  Sterimol/B2: 3.31374  Sterimol/B3: 4.93433
  Sterimol/B4: 9.39789  Sterimol/L: 16.5 
 
 Surface and Volume Properties
  Accessible surface: 638.069  Positive charged surface: 459.844  Negative charged surface: 173.108  Volume: 364.125
  Hydrophobic surface: 533.425  Hydrophilic surface: 104.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00832892
CHEMDIV-ZINC00104396