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PUBCHEM-ZINC05116637

 MMsINC code: MMs03204358
Type: Ionized
Formula: C21H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C([NH+]1CCNCC1)Cc1ccccc1)C
InChI:   InChI=1/C21H28N6O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-23-19)13-17(28)16(26-10-8-22-9-11-26)12-15-6-4-3-5-7-15/h3-7,14,16-17,22,28H,8-13H2,1-2H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -2.10444  SlogP: -0.74843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147478  Sterimol/B1: 3.59422  Sterimol/B2: 3.66243  Sterimol/B3: 5.80297
  Sterimol/B4: 7.16993  Sterimol/L: 17.5083 
 
 Surface and Volume Properties
  Accessible surface: 664.947  Positive charged surface: 522.521  Negative charged surface: 142.426  Volume: 401
  Hydrophobic surface: 529.331  Hydrophilic surface: 135.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03204357
PUBCHEM-ZINC05116637