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NCID-ZINC05699678

 MMsINC code: MMs02486334
Type: Neutral
Formula: C20H29NO2
SMILES:   O(C(=O)C)C1CN(CCC1(C1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C20H29NO2/c1-16(22)23-19-15-21(2)14-13-20(19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3,5-6,9-10,18-19H,4,7-8,11-15H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -4.63433  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250598  Sterimol/B1: 3.35265  Sterimol/B2: 4.89476  Sterimol/B3: 5.38274
  Sterimol/B4: 7.2019  Sterimol/L: 13.3186 
 
 Surface and Volume Properties
  Accessible surface: 544.593  Positive charged surface: 394.221  Negative charged surface: 150.372  Volume: 329.125
  Hydrophobic surface: 510.756  Hydrophilic surface: 33.837
 
 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


MMs02486335
NCID-ZINC05699678