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COMGENEX-ZINC06688870

 MMsINC code: MMs01183914
Type: Tautomer
Formula: C24H36N4O3+2
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCc2c(C1)cccc2)CCC[NH2+]Cc1[nH+]ccn
1C
InChI:   InChI=1/C24H34N4O3/c1-24(2,3)31-23(30)28(14-7-12-25-17-21-26-13-15-27(21)4)22(29)20-11-10-18-8-5-6-9-19(18)16-20/h5-6,8-9,13,15,20,25H,7,10-12,14,16-17H2,1-4H3/p+2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.4057  SlogP: 2.48704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062929  Sterimol/B1: 2.44051  Sterimol/B2: 2.70637  Sterimol/B3: 4.68734
  Sterimol/B4: 13.2616  Sterimol/L: 17.4687 
 
 Surface and Volume Properties
  Accessible surface: 781.622  Positive charged surface: 612.424  Negative charged surface: 169.197  Volume: 445.625
  Hydrophobic surface: 562.468  Hydrophilic surface: 219.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs01183913
COMGENEX-ZINC06688870