MMsINC Database Search


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MMsINC code: MMs00612028

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1cc(ccc1OC)CNc1cc(ccc1)C

InChI:

InChI=1/C16H19NO2/c1-12-5-4-6-14(9-12)17-11-13-7-8-15(18-2)16(10-13)19-3/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7248 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.52392	SlogP: 3.89072	Reactive groups: 0

Topological Properties
Globularity: 0.0976707	Sterimol/B1: 2.39385	Sterimol/B2: 3.51583	Sterimol/B3: 5.93699
Sterimol/B4: 5.98201	Sterimol/L: 16.2723

Surface and Volume Properties
Accessible surface: 535.347	Positive charged surface: 384.362	Negative charged surface: 150.985	Volume: 268.5
Hydrophobic surface: 499.91	Hydrophilic surface: 35.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.