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COMGENEX-ZINC06773944

 MMsINC code: MMs01205920
Type: Neutral
Formula: C24H30N3O3+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1ccccc1OC)C(=O)NCC(C)C
InChI:   InChI=1/C24H29N3O3/c1-17(2)15-25-24(28)22-11-10-18(30-22)16-27-14-13-26-12-6-8-20(26)23(27)19-7-4-5-9-21(19)29-3/h4-12,17,23H,13-16H2,1-3H3,(H,25,28)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.23848  SlogP: 3.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396879  Sterimol/B1: 4.35406  Sterimol/B2: 4.7039  Sterimol/B3: 7.02394
  Sterimol/B4: 7.16711  Sterimol/L: 14.2901 
 
 Surface and Volume Properties
  Accessible surface: 684.496  Positive charged surface: 471.749  Negative charged surface: 212.747  Volume: 417.875
  Hydrophobic surface: 571.58  Hydrophilic surface: 112.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01205921
COMGENEX-ZINC06773944