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PUBCHEM-ZINC03695382

 MMsINC code: MMs03045703
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)-c1cc(ccc1)C)C
InChI:   InChI=1/C18H24N4/c1-13-5-3-7-15(11-13)22-18-16(8-9-19-18)17(20-22)14-6-4-10-21(2)12-14/h3,5,7,11,14,19H,4,6,8-10,12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -2.79269  SlogP: 1.54079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886198  Sterimol/B1: 1.9876  Sterimol/B2: 3.6525  Sterimol/B3: 4.49004
  Sterimol/B4: 10.1278  Sterimol/L: 14.4768 
 
 Surface and Volume Properties
  Accessible surface: 580.236  Positive charged surface: 446.073  Negative charged surface: 134.163  Volume: 316.125
  Hydrophobic surface: 503.854  Hydrophilic surface: 76.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03045702
PUBCHEM-ZINC03695382