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AURORAFEINCHEMIE-ZINC04084053

 MMsINC code: MMs00467667
Type: Ionized
Formula: C23H37N4O4+
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1CCN(CC1)C(=O)C([NH3+])CC(C)C)C
InChI:   InChI=1/C23H36N4O4/c1-15(2)13-19(24)23(30)27-11-9-17(10-12-27)22(29)26-16(3)21(28)25-14-18-7-5-6-8-20(18)31-4/h5-8,15-17,19H,9-14,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.573 g/mol  logS: -3.683  SlogP: 0.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065319  Sterimol/B1: 2.5642  Sterimol/B2: 2.58525  Sterimol/B3: 5.42506
  Sterimol/B4: 9.44445  Sterimol/L: 19.1653 
 
 Surface and Volume Properties
  Accessible surface: 783.561  Positive charged surface: 589.232  Negative charged surface: 194.328  Volume: 444.75
  Hydrophobic surface: 570.911  Hydrophilic surface: 212.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00467666
AURORAFEINCHEMIE-ZINC04084053