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NCID-ZINC01604316

 MMsINC code: MMs02256813
Type: Neutral
Formula: C18H23NO
SMILES:   OC(CN(Cc1ccccc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(2)19(13-16-9-5-3-6-10-16)14-18(20)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.47611  SlogP: 3.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121491  Sterimol/B1: 2.41914  Sterimol/B2: 2.43736  Sterimol/B3: 4.76744
  Sterimol/B4: 7.01844  Sterimol/L: 16.0352 
 
 Surface and Volume Properties
  Accessible surface: 525.015  Positive charged surface: 314.927  Negative charged surface: 210.087  Volume: 293.75
  Hydrophobic surface: 454.198  Hydrophilic surface: 70.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02256814
NCID-ZINC01604316