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PUBCHEM-ZINC06211333

 MMsINC code: MMs03616312
Type: Neutral
Formula: C18H24N5O4+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)NCC(O)CO)C
InChI:   InChI=1/C18H23N5O4/c1-21-15-14(16(26)22(2)18(21)27)23(9-8-12-6-4-3-5-7-12)17(20-15)19-10-13(25)11-24/h3-7,13,24-25H,8-11H2,1-2H3,(H,19,20,26)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.48643  SlogP: 0.21817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428388  Sterimol/B1: 2.1865  Sterimol/B2: 2.56148  Sterimol/B3: 3.81476
  Sterimol/B4: 13.4044  Sterimol/L: 16.1235 
 
 Surface and Volume Properties
  Accessible surface: 644.13  Positive charged surface: 477.122  Negative charged surface: 167.008  Volume: 350.5
  Hydrophobic surface: 449.113  Hydrophilic surface: 195.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.