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CHEMDIV-ZINC06808363

 MMsINC code: MMs01035874
Type: Ionized
Formula: C23H32N5O3+
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCC[NH+]1CCCCC1C)cc3)CCCCC2
InChI:   InChI=1/C23H31N5O3/c1-16-7-4-6-12-27(16)14-11-24-21(29)22(30)25-17-9-10-19-18(15-17)23(31)28-13-5-2-3-8-20(28)26-19/h9-10,15-16H,2-8,11-14H2,1H3,(H,24,29)(H,25,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -4.05105  SlogP: 1.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297984  Sterimol/B1: 2.34419  Sterimol/B2: 2.93642  Sterimol/B3: 5.79602
  Sterimol/B4: 6.39443  Sterimol/L: 23.1766 
 
 Surface and Volume Properties
  Accessible surface: 736.612  Positive charged surface: 546.588  Negative charged surface: 190.025  Volume: 418.75
  Hydrophobic surface: 564.094  Hydrophilic surface: 172.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01035873
CHEMDIV-ZINC06808363