MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02618033

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1ccc(cc1C)C

InChI:

InChI=1/C19H23NO/c1-5-14(3)16-7-9-17(10-8-16)20-19(21)18-11-6-13(2)12-15(18)4/h6-12,14H,5H2,1-4H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2998 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -6.32229	SlogP: 5.06924	Reactive groups: 0

Topological Properties
Globularity: 0.0294643	Sterimol/B1: 2.48616	Sterimol/B2: 3.95955	Sterimol/B3: 4.5589
Sterimol/B4: 4.71015	Sterimol/L: 18.1977

Surface and Volume Properties
Accessible surface: 568.366	Positive charged surface: 358.167	Negative charged surface: 210.198	Volume: 304.375
Hydrophobic surface: 499.357	Hydrophilic surface: 69.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.