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CHEMDIV-ZINC04881913

 MMsINC code: MMs00960496
Type: Ionized
Formula: C23H26N3O2+
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C23H25N3O2/c1-24-12-14-25(15-13-24)23(28)20-18-8-4-5-9-19(18)22(27)26-11-10-16-6-2-3-7-17(16)21(20)26/h2-9,20-21H,10-15H2,1H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -3.52414  SlogP: 0.97577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192135  Sterimol/B1: 3.69151  Sterimol/B2: 4.09485  Sterimol/B3: 4.96174
  Sterimol/B4: 6.8978  Sterimol/L: 14.7879 
 
 Surface and Volume Properties
  Accessible surface: 590.663  Positive charged surface: 433.947  Negative charged surface: 156.716  Volume: 378
  Hydrophobic surface: 501.447  Hydrophilic surface: 89.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00960495
CHEMDIV-ZINC04881913