MMsINC Database Search


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MMsINC code: MMs01632855

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1cccc(C)c1C

InChI:

InChI=1/C17H19NO/c1-11-8-12(2)10-15(9-11)18-17(19)16-7-5-6-13(3)14(16)4/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4437 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -5.25055	SlogP: 4.17258	Reactive groups: 0

Topological Properties
Globularity: 0.044279	Sterimol/B1: 2.58445	Sterimol/B2: 3.85309	Sterimol/B3: 3.97809
Sterimol/B4: 5.41976	Sterimol/L: 15.2249

Surface and Volume Properties
Accessible surface: 516.701	Positive charged surface: 315.577	Negative charged surface: 201.125	Volume: 267.5
Hydrophobic surface: 491.414	Hydrophilic surface: 25.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.