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NCID-ZINC05439073

 MMsINC code: MMs02462696
Type: Ionized
Formula: C20H25N2O2+
SMILES:   OC1n2c3C([NH+](CCc3c3c2cccc3)C)CC(C1)/C(=C\C)/C=O
InChI:   InChI=1/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/p+1/b13-3-/t14-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -2.60846  SlogP: 1.99027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151069  Sterimol/B1: 3.21241  Sterimol/B2: 3.92682  Sterimol/B3: 5.50689
  Sterimol/B4: 7.06741  Sterimol/L: 14.9257 
 
 Surface and Volume Properties
  Accessible surface: 560.737  Positive charged surface: 400.812  Negative charged surface: 155.027  Volume: 332.875
  Hydrophobic surface: 424.6  Hydrophilic surface: 136.137
 
 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:


MMs02462695
NCID-ZINC05439073