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COMGENEX-ZINC06706002

 MMsINC code: MMs01189301
Type: Ionized
Formula: C23H30N3O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H29N3O/c1-17-9-11-18(12-10-17)20(15-23(27)24-13-14-25(2)3)21-16-26(4)22-8-6-5-7-19(21)22/h5-12,16,20H,13-15H2,1-4H3,(H,24,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -3.64819  SlogP: 2.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138499  Sterimol/B1: 2.4041  Sterimol/B2: 4.50983  Sterimol/B3: 5.19576
  Sterimol/B4: 8.68701  Sterimol/L: 18.059 
 
 Surface and Volume Properties
  Accessible surface: 681.555  Positive charged surface: 504.327  Negative charged surface: 175.861  Volume: 393.875
  Hydrophobic surface: 583.653  Hydrophilic surface: 97.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01189300
COMGENEX-ZINC06706002