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PUBCHEM-ZINC05572670

 MMsINC code: MMs03310567
Type: Neutral
Formula: C16H21NO
SMILES:   Oc1ccc(cc1)\C=N\C(C)C1C2CC(C1)CC2
InChI:   InChI=1/C16H21NO/c1-11(16-9-13-2-5-14(16)8-13)17-10-12-3-6-15(18)7-4-12/h3-4,6-7,10-11,13-14,16,18H,2,5,8-9H2,1H3/b17-10+/t11-,13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.35 g/mol  logS: -4.03857  SlogP: 3.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118877  Sterimol/B1: 2.13287  Sterimol/B2: 3.57435  Sterimol/B3: 4.13976
  Sterimol/B4: 7.21176  Sterimol/L: 14.6603 
 
 Surface and Volume Properties
  Accessible surface: 501.567  Positive charged surface: 347.892  Negative charged surface: 153.675  Volume: 259.375
  Hydrophobic surface: 422.416  Hydrophilic surface: 79.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.