MMsINC Database Search


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MMsINC code: MMs00871237

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

Oc1ccccc1CNc1c(cc(cc1C)C)C

InChI:

InChI=1/C16H19NO/c1-11-8-12(2)16(13(3)9-11)17-10-14-6-4-5-7-15(14)18/h4-9,17-18H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.687 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.38215	SlogP: 4.19596	Reactive groups: 0

Topological Properties
Globularity: 0.0442432	Sterimol/B1: 2.79226	Sterimol/B2: 3.09019	Sterimol/B3: 4.54069
Sterimol/B4: 4.8978	Sterimol/L: 15.0714

Surface and Volume Properties
Accessible surface: 488.5	Positive charged surface: 303.89	Negative charged surface: 184.61	Volume: 257.25
Hydrophobic surface: 435.793	Hydrophilic surface: 52.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.