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CHEMBLOCK-ZINC04342786

 MMsINC code: MMs00547658
Type: Neutral
Formula: C17H27NO
SMILES:   OC1(CC(N(CC1C)C)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C17H27NO/c1-5-15-6-8-16(9-7-15)11-17(19)10-14(3)18(4)12-13(17)2/h6-9,13-14,19H,5,10-12H2,1-4H3/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.18576  SlogP: 2.88264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774337  Sterimol/B1: 3.36721  Sterimol/B2: 3.39226  Sterimol/B3: 4.54379
  Sterimol/B4: 5.17388  Sterimol/L: 15.7671 
 
 Surface and Volume Properties
  Accessible surface: 516.872  Positive charged surface: 384.225  Negative charged surface: 132.647  Volume: 290.875
  Hydrophobic surface: 437.247  Hydrophilic surface: 79.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00547659
CHEMBLOCK-ZINC04342786