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PUBCHEM-ZINC05298623

 MMsINC code: MMs03235315
Type: Ionized
Formula: C19H23N2O3-
SMILES:   O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)CCCC
InChI:   InChI=1/C19H24N2O3/c1-3-5-10-15-18-13(12-8-6-7-9-14(12)20-18)11-16(19(23)24)21(15)17(22)4-2/h6-9,15-16,20H,3-5,10-11H2,1-2H3,(H,23,24)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.07655  SlogP: 2.40787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208618  Sterimol/B1: 2.41646  Sterimol/B2: 4.44079  Sterimol/B3: 5.03536
  Sterimol/B4: 8.08896  Sterimol/L: 14.8595 
 
 Surface and Volume Properties
  Accessible surface: 586.846  Positive charged surface: 358.033  Negative charged surface: 222.928  Volume: 326.875
  Hydrophobic surface: 427.989  Hydrophilic surface: 158.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03235314
PUBCHEM-ZINC05298623