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CHEMDIV-ZINC04930216

 MMsINC code: MMs00969729
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C23H31N5O2/c1-5-18-8-6-7-13-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-11-9-16(2)10-12-17/h9-12,18H,5-8,13-15H2,1-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.19533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -3.89216  SlogP: 2.76182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198521  Sterimol/B1: 2.52038  Sterimol/B2: 3.50759  Sterimol/B3: 6.81888
  Sterimol/B4: 7.78234  Sterimol/L: 15.5957 
 
 Surface and Volume Properties
  Accessible surface: 646.584  Positive charged surface: 501.614  Negative charged surface: 144.97  Volume: 415.875
  Hydrophobic surface: 532.794  Hydrophilic surface: 113.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00969728
CHEMDIV-ZINC04930216