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COMGENEX-ZINC00252619

 MMsINC code: MMs01121074
Type: Ionized
Formula: C17H32N3O2+
SMILES:   O=C(N1CCN(CC1)C(=O)C([NH3+])C(CC)C)C1CCCCC1
InChI:   InChI=1/C17H31N3O2/c1-3-13(2)15(18)17(22)20-11-9-19(10-12-20)16(21)14-7-5-4-6-8-14/h13-15H,3-12,18H2,1-2H3/p+1/t13-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.462 g/mol  logS: -2.64  SlogP: 0.8941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813031  Sterimol/B1: 2.10837  Sterimol/B2: 3.75272  Sterimol/B3: 4.16083
  Sterimol/B4: 6.96131  Sterimol/L: 16.4659 
 
 Surface and Volume Properties
  Accessible surface: 590.293  Positive charged surface: 473.083  Negative charged surface: 117.21  Volume: 333.25
  Hydrophobic surface: 449.242  Hydrophilic surface: 141.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01121073
COMGENEX-ZINC00252619