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PUBCHEM-ZINC02019724

 MMsINC code: MMs02855330
Type: Neutral
Formula: C21H35NO
SMILES:   O(CCN(C)C)C1(CCCCC1CC)c1ccccc1C(C)C
InChI:   InChI=1/C21H35NO/c1-6-18-11-9-10-14-21(18,23-16-15-22(4)5)20-13-8-7-12-19(20)17(2)3/h7-8,12-13,17-18H,6,9-11,14-16H2,1-5H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -5.09146  SlogP: 5.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300186  Sterimol/B1: 2.54184  Sterimol/B2: 3.27083  Sterimol/B3: 7.39044
  Sterimol/B4: 7.75302  Sterimol/L: 13.7901 
 
 Surface and Volume Properties
  Accessible surface: 573.887  Positive charged surface: 444.531  Negative charged surface: 129.355  Volume: 356
  Hydrophobic surface: 517.269  Hydrophilic surface: 56.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02855331
PUBCHEM-ZINC02019724