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CHEMSTAR-ZINC04011733

 MMsINC code: MMs01086160
Type: Neutral
Formula: C16H21N3O2
SMILES:   O=C1NC(=O)NC12C(C)C(N(CC2C)C)c1ccccc1
InChI:   InChI=1/C16H21N3O2/c1-10-9-19(3)13(12-7-5-4-6-8-12)11(2)16(10)14(20)17-15(21)18-16/h4-8,10-11,13H,9H2,1-3H3,(H2,17,18,20,21)/t10-,11-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.76219  SlogP: 1.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210254  Sterimol/B1: 3.45156  Sterimol/B2: 3.66978  Sterimol/B3: 4.36775
  Sterimol/B4: 5.93512  Sterimol/L: 13.1997 
 
 Surface and Volume Properties
  Accessible surface: 479.245  Positive charged surface: 315.378  Negative charged surface: 163.867  Volume: 277.625
  Hydrophobic surface: 325.247  Hydrophilic surface: 153.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01086161
CHEMSTAR-ZINC04011733