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COMGENEX-ZINC04381060

 MMsINC code: MMs01135426
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1C(CN(CC1C)C(=O)CC(c1cc(OC)ccc1)c1n2c([nH+]c1)C=C(C=C2)C)C
InChI:   InChI=1/C24H29N3O3/c1-16-8-9-27-22(13-25-23(27)10-16)21(19-6-5-7-20(11-19)29-4)12-24(28)26-14-17(2)30-18(3)15-26/h5-11,13,17-18,21H,12,14-15H2,1-4H3/p+1/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -3.69692  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12517  Sterimol/B1: 2.72304  Sterimol/B2: 2.84905  Sterimol/B3: 6.50013
  Sterimol/B4: 9.93193  Sterimol/L: 17.8822 
 
 Surface and Volume Properties
  Accessible surface: 727.367  Positive charged surface: 552.325  Negative charged surface: 175.041  Volume: 416.25
  Hydrophobic surface: 581.46  Hydrophilic surface: 145.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01135427
COMGENEX-ZINC04381060