MMsINC Database Search


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MMsINC code: MMs03256483

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

OC(C(=C)c1ccc(N(C)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5393 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.35703	SlogP: 3.5949	Reactive groups: 0

Topological Properties
Globularity: 0.0838049	Sterimol/B1: 3.53926	Sterimol/B2: 3.61212	Sterimol/B3: 4.73183
Sterimol/B4: 5.31293	Sterimol/L: 13.7149

Surface and Volume Properties
Accessible surface: 493.865	Positive charged surface: 330.798	Negative charged surface: 163.067	Volume: 272.625
Hydrophobic surface: 426.645	Hydrophilic surface: 67.22

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

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Ions/Tautomers related molecules: no related molecules available.