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COMGENEX-ZINC04955569

 MMsINC code: MMs01171865
Type: Ionized
Formula: C19H38N3O2+
SMILES:   O=C(N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C)C([NH3+])C(C)C
InChI:   InChI=1/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3/p+1/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.532 g/mol  logS: -3.89792  SlogP: 1.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598923  Sterimol/B1: 2.27478  Sterimol/B2: 3.37889  Sterimol/B3: 4.0621
  Sterimol/B4: 8.37368  Sterimol/L: 17.9105 
 
 Surface and Volume Properties
  Accessible surface: 656.737  Positive charged surface: 502.418  Negative charged surface: 154.319  Volume: 377.625
  Hydrophobic surface: 447.931  Hydrophilic surface: 208.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01171864
COMGENEX-ZINC04955569