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CHEMBLOCK-ZINC04343456

 MMsINC code: MMs00548069
Type: Neutral
Formula: C16H21N3O
SMILES:   O(C)c1ccc(-n2ncc3c2CC(CC3N)(C)C)cc1
InChI:   InChI=1/C16H21N3O/c1-16(2)8-14(17)13-10-18-19(15(13)9-16)11-4-6-12(20-3)7-5-11/h4-7,10,14H,8-9,17H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -3.02486  SlogP: 2.94857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830807  Sterimol/B1: 1.97023  Sterimol/B2: 3.36365  Sterimol/B3: 3.79767
  Sterimol/B4: 7.9336  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 506.487  Positive charged surface: 365.045  Negative charged surface: 141.442  Volume: 278.75
  Hydrophobic surface: 387.026  Hydrophilic surface: 119.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00548070
CHEMBLOCK-ZINC04343456