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PUBCHEM-ZINC06418797

 MMsINC code: MMs03720053
Type: Ionized
Formula: C20H29N3O+2
SMILES:   O(CC)c1ccccc1C([NH+]1CCC[NH2+]CC1)c1ncc(cc1)C
InChI:   InChI=1/C20H27N3O/c1-3-24-19-8-5-4-7-17(19)20(18-10-9-16(2)15-22-18)23-13-6-11-21-12-14-23/h4-5,7-10,15,20-21H,3,6,11-14H2,1-2H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.52584  SlogP: 0.82562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37903  Sterimol/B1: 1.969  Sterimol/B2: 5.76175  Sterimol/B3: 7.53855
  Sterimol/B4: 8.33796  Sterimol/L: 12.4425 
 
 Surface and Volume Properties
  Accessible surface: 615.422  Positive charged surface: 477.872  Negative charged surface: 137.55  Volume: 354.375
  Hydrophobic surface: 534.237  Hydrophilic surface: 81.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03720052
PUBCHEM-ZINC06418797