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PUBCHEM-ZINC02548532

 MMsINC code: MMs02899307
Type: Ionized
Formula: C18H27N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C18H26N4O/c1-2-3-9-19-18-15-6-4-5-7-16(15)20-17(21-18)8-10-22-11-13-23-14-12-22/h4-7H,2-3,8-14H2,1H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.31817  SlogP: 1.29937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053696  Sterimol/B1: 2.57518  Sterimol/B2: 3.31457  Sterimol/B3: 3.47817
  Sterimol/B4: 11.5631  Sterimol/L: 16.2396 
 
 Surface and Volume Properties
  Accessible surface: 623.235  Positive charged surface: 491.894  Negative charged surface: 126.878  Volume: 329.5
  Hydrophobic surface: 520.237  Hydrophilic surface: 102.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02899306
PUBCHEM-ZINC02548532