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NCID-ZINC01731190

 MMsINC code: MMs02354080
Type: Neutral
Formula: C20H31NO2
SMILES:   O(C(C(CN(C)C)C)(CC=C(C)C)c1ccccc1)C(=O)CC
InChI:   InChI=1/C20H31NO2/c1-7-19(22)23-20(14-13-16(2)3,17(4)15-21(5)6)18-11-9-8-10-12-18/h8-13,17H,7,14-15H2,1-6H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.473 g/mol  logS: -3.62957  SlogP: 4.7006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.531381  Sterimol/B1: 2.39036  Sterimol/B2: 2.53784  Sterimol/B3: 8.40408
  Sterimol/B4: 8.76571  Sterimol/L: 12.9027 
 
 Surface and Volume Properties
  Accessible surface: 593.657  Positive charged surface: 434.371  Negative charged surface: 159.286  Volume: 349.375
  Hydrophobic surface: 542.392  Hydrophilic surface: 51.265
 
 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


MMs02354081
NCID-ZINC01731190