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NCID-ZINC01731207

 MMsINC code: MMs02354106
Type: Neutral
Formula: C17H27NO
SMILES:   Oc1ccccc1CNC1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H27NO/c1-12(2)15-9-8-13(3)10-16(15)18-11-14-6-4-5-7-17(14)19/h4-7,12-13,15-16,18-19H,8-11H2,1-3H3/t13-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.982  SlogP: 4.209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100135  Sterimol/B1: 2.21021  Sterimol/B2: 3.14916  Sterimol/B3: 3.83542
  Sterimol/B4: 8.81658  Sterimol/L: 14.201 
 
 Surface and Volume Properties
  Accessible surface: 524.208  Positive charged surface: 372.713  Negative charged surface: 151.495  Volume: 290
  Hydrophobic surface: 416.881  Hydrophilic surface: 107.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02354107
NCID-ZINC01731207