MMsINC Database Search


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MMsINC code: MMs03141157

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(CNc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO/c1-12-3-7-14(8-4-12)16(18)11-17-15-9-5-13(2)6-10-15/h3-10,16-18H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1907 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.69454	SlogP: 3.54444	Reactive groups: 0

Topological Properties
Globularity: 0.0543058	Sterimol/B1: 2.57762	Sterimol/B2: 3.55243	Sterimol/B3: 3.77223
Sterimol/B4: 5.6378	Sterimol/L: 16.6826

Surface and Volume Properties
Accessible surface: 511.273	Positive charged surface: 311.459	Negative charged surface: 199.815	Volume: 259.5
Hydrophobic surface: 457.349	Hydrophilic surface: 53.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.