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PUBCHEM-ZINC05955092

 MMsINC code: MMs03458884
Type: Ionized
Formula: C22H29N2O3+
SMILES:   OC1(n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1)C(OCC)=O
InChI:   InChI=1/C22H28N2O3/c1-3-21-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(18(16)19(21)23)22(26,14-21)20(25)27-4-2/h5-6,8-9,19,26H,3-4,7,10-14H2,1-2H3/p+1/t19-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -4.03775  SlogP: 2.33247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130348  Sterimol/B1: 2.13122  Sterimol/B2: 3.55606  Sterimol/B3: 4.47958
  Sterimol/B4: 10.708  Sterimol/L: 13.9497 
 
 Surface and Volume Properties
  Accessible surface: 597.184  Positive charged surface: 428.564  Negative charged surface: 163.349  Volume: 369.625
  Hydrophobic surface: 482.863  Hydrophilic surface: 114.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03458883
PUBCHEM-ZINC05955092