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PUBCHEM-ZINC01280038

 MMsINC code: MMs02792799
Type: Ionized
Formula: C21H27N2O3+
SMILES:   OC1CCC2C(CC3[NH+](C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O
InChI:   InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -2.87639  SlogP: 1.32547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04933  Sterimol/B1: 2.05941  Sterimol/B2: 3.0923  Sterimol/B3: 3.36164
  Sterimol/B4: 9.53711  Sterimol/L: 15.8481 
 
 Surface and Volume Properties
  Accessible surface: 600.753  Positive charged surface: 447.698  Negative charged surface: 147.157  Volume: 350.625
  Hydrophobic surface: 502.199  Hydrophilic surface: 98.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02792798
PUBCHEM-ZINC01280038