MMsINC Database Search


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

MMsINC code: MMs03054992

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cc(cc2)C

InChI:

InChI=1/C17H19NO/c1-3-19-15-7-5-13(6-8-15)17-11-14-10-12(2)4-9-16(14)18-17/h4-10,17-18H,3,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9484 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.98462	SlogP: 4.19849	Reactive groups: 0

Topological Properties
Globularity: 0.0776978	Sterimol/B1: 2.54456	Sterimol/B2: 3.28977	Sterimol/B3: 4.53748
Sterimol/B4: 6.38831	Sterimol/L: 16.4593

Surface and Volume Properties
Accessible surface: 519.432	Positive charged surface: 345.844	Negative charged surface: 173.589	Volume: 269.125
Hydrophobic surface: 464.742	Hydrophilic surface: 54.69

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.