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CHEMBLOCK-ZINC04622599

 MMsINC code: MMs00563207
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)C1(CCC(C(=O)Nc2ccccc2N)C1(C)C)C
InChI:   InChI=1/C16H22N2O3/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)18-12-7-5-4-6-11(12)17/h4-7,10H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/t10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.80301  SlogP: 2.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125818  Sterimol/B1: 2.35842  Sterimol/B2: 3.66903  Sterimol/B3: 4.5809
  Sterimol/B4: 6.17466  Sterimol/L: 14.4962 
 
 Surface and Volume Properties
  Accessible surface: 497.772  Positive charged surface: 316.433  Negative charged surface: 181.338  Volume: 280.75
  Hydrophobic surface: 319.699  Hydrophilic surface: 178.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00563208
CHEMBLOCK-ZINC04622599