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CHEMBRIDGE-ZINC01015822

 MMsINC code: MMs00652041
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H29N3O2/c1-16-12-17(2)21(18(3)13-16)26-15-19(25)14-23-8-10-24(11-9-23)20-6-4-5-7-22-20/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.82479  SlogP: 1.15166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420796  Sterimol/B1: 3.08028  Sterimol/B2: 3.81092  Sterimol/B3: 4.26729
  Sterimol/B4: 5.55303  Sterimol/L: 21.4495 
 
 Surface and Volume Properties
  Accessible surface: 663.97  Positive charged surface: 496.507  Negative charged surface: 167.463  Volume: 376.5
  Hydrophobic surface: 594.865  Hydrophilic surface: 69.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00652040
CHEMBRIDGE-ZINC01015822