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AURORAFEINCHEMIE-ZINC04073855

 MMsINC code: MMs00466648
Type: Ionized
Formula: C21H29N4O4+
SMILES:   O(C(=O)C(NC(=O)C1CCN(CC1)C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C
)C
InChI:   InChI=1/C21H28N4O4/c1-13(21(28)29-2)24-19(26)14-7-9-25(10-8-14)20(27)17(22)11-15-12-23-18-6-4-3-5-16(15)18/h3-6,12-14,17,23H,7-11,22H2,1-2H3,(H,24,26)/p+1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -2.66017  SlogP: 0.23717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847337  Sterimol/B1: 3.40277  Sterimol/B2: 4.78599  Sterimol/B3: 6.34562
  Sterimol/B4: 6.36875  Sterimol/L: 17.615 
 
 Surface and Volume Properties
  Accessible surface: 694.957  Positive charged surface: 494.943  Negative charged surface: 197.218  Volume: 393.125
  Hydrophobic surface: 487.888  Hydrophilic surface: 207.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00466647
AURORAFEINCHEMIE-ZINC04073855