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NCID-ZINC01729644

 MMsINC code: MMs02352779
Type: Ionized
Formula: C21H29N2O+
SMILES:   OC(C1[NH2+]CCCC1)c1cc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C21H28N2O/c24-21(19-12-6-7-13-22-19)17-14-20(15-8-2-1-3-9-15)23-18-11-5-4-10-16(17)18/h4-5,10-11,14-15,19,21-22,24H,1-3,6-9,12-13H2/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.40169  SlogP: 3.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118784  Sterimol/B1: 3.05927  Sterimol/B2: 3.43418  Sterimol/B3: 4.41669
  Sterimol/B4: 9.30898  Sterimol/L: 14.9159 
 
 Surface and Volume Properties
  Accessible surface: 602.043  Positive charged surface: 462.601  Negative charged surface: 135.57  Volume: 347.5
  Hydrophobic surface: 532.519  Hydrophilic surface: 69.524
 
 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:


MMs02352778
NCID-ZINC01729644