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NCID-ZINC01665697

 MMsINC code: MMs02301834
Type: Neutral
Formula: C22H31NO
SMILES:   O(C(CN(CC)CC)c1ccc(cc1)CCc1ccccc1)CC
InChI:   InChI=1/C22H31NO/c1-4-23(5-2)18-22(24-6-3)21-16-14-20(15-17-21)13-12-19-10-8-7-9-11-19/h7-11,14-17,22H,4-6,12-13,18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.8719  SlogP: 4.98664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759748  Sterimol/B1: 2.61254  Sterimol/B2: 2.97985  Sterimol/B3: 5.72118
  Sterimol/B4: 6.59159  Sterimol/L: 19.3358 
 
 Surface and Volume Properties
  Accessible surface: 657.101  Positive charged surface: 439.282  Negative charged surface: 217.819  Volume: 367.5
  Hydrophobic surface: 589.281  Hydrophilic surface: 67.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02301835
NCID-ZINC01665697