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PUBCHEM-ZINC02019594

 MMsINC code: MMs02855211
Type: Neutral
Formula: C19H31NO
SMILES:   O(CCN(C)C)C1(CCCCC1C)c1ccccc1CC
InChI:   InChI=1/C19H31NO/c1-5-17-11-6-7-12-18(17)19(21-15-14-20(3)4)13-9-8-10-16(19)2/h6-7,11-12,16H,5,8-10,13-15H2,1-4H3/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.06102  SlogP: 4.54407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302029  Sterimol/B1: 2.30966  Sterimol/B2: 2.64128  Sterimol/B3: 5.87542
  Sterimol/B4: 8.30804  Sterimol/L: 12.8758 
 
 Surface and Volume Properties
  Accessible surface: 526.143  Positive charged surface: 412.137  Negative charged surface: 114.006  Volume: 323.25
  Hydrophobic surface: 491.609  Hydrophilic surface: 34.534
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02855212
PUBCHEM-ZINC02019594