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CHEMSTAR-ZINC03075160

 MMsINC code: MMs01082955
Type: Neutral
Formula: C18H20N3+
SMILES:   [NH2+]1CCc2c(n(c3nccc(c23)C)-c2ccccc2)C1C
InChI:   InChI=1/C18H19N3/c1-12-8-10-20-18-16(12)15-9-11-19-13(2)17(15)21(18)14-6-4-3-5-7-14/h3-8,10,13,19H,9,11H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -4.69816  SlogP: 2.60989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980608  Sterimol/B1: 3.19514  Sterimol/B2: 3.86376  Sterimol/B3: 4.8313
  Sterimol/B4: 6.7135  Sterimol/L: 13.6827 
 
 Surface and Volume Properties
  Accessible surface: 505.356  Positive charged surface: 361.107  Negative charged surface: 138.279  Volume: 291.75
  Hydrophobic surface: 443.293  Hydrophilic surface: 62.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01082956
CHEMSTAR-ZINC03075160