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IBS-ZINC04812522

 MMsINC code: MMs01896100
Type: Ionized
Formula: C15H25N4O4+
SMILES:   O1CC[NH+](CC1)CCN\C=C\1/C(=O)N(CCCC)C(=O)NC/1=O
InChI:   InChI=1/C15H24N4O4/c1-2-3-5-19-14(21)12(13(20)17-15(19)22)11-16-4-6-18-7-9-23-10-8-18/h11,16H,2-10H2,1H3,(H,17,20,22)/p+1/b12-11+

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Potential Energy
Epot(MMFF94)=24.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -1.68008  SlogP: -1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318771  Sterimol/B1: 2.15923  Sterimol/B2: 2.33721  Sterimol/B3: 4.4206
  Sterimol/B4: 6.63391  Sterimol/L: 19.7125 
 
 Surface and Volume Properties
  Accessible surface: 606.431  Positive charged surface: 466.363  Negative charged surface: 140.068  Volume: 313.375
  Hydrophobic surface: 398.254  Hydrophilic surface: 208.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01896097
IBS-ZINC04812522