MMsINC Database Search


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MMsINC code: MMs03240787

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

OCCN(C)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C17H19NO/c1-18(13-14-19)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6011 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.98393	SlogP: 3.2855	Reactive groups: 0

Topological Properties
Globularity: 0.0239483	Sterimol/B1: 2.57958	Sterimol/B2: 2.60608	Sterimol/B3: 3.62761
Sterimol/B4: 5.61035	Sterimol/L: 16.423

Surface and Volume Properties
Accessible surface: 517.561	Positive charged surface: 340.411	Negative charged surface: 177.15	Volume: 272.625
Hydrophobic surface: 470.261	Hydrophilic surface: 47.3

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.