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PUBCHEM-ZINC06614745

 MMsINC code: MMs03819902
Type: Ionized
Formula: C21H27N2O2+
SMILES:   OC(=O)C1[NH+](CCC1)C(c1ccccc1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H26N2O2/c1-15-7-4-5-8-18(15)20(23-14-6-9-19(23)21(24)25)16-10-12-17(13-11-16)22(2)3/h4-5,7-8,10-13,19-20H,6,9,14H2,1-3H3,(H,24,25)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -3.94939  SlogP: 2.37782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205685  Sterimol/B1: 1.969  Sterimol/B2: 3.87458  Sterimol/B3: 6.85549
  Sterimol/B4: 8.05679  Sterimol/L: 15.2352 
 
 Surface and Volume Properties
  Accessible surface: 601.401  Positive charged surface: 431.295  Negative charged surface: 170.106  Volume: 358.125
  Hydrophobic surface: 520.801  Hydrophilic surface: 80.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03819901
PUBCHEM-ZINC06614745