MMsINC Database Search


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MMsINC code: MMs01227520

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(CNc1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-12-8-9-13(2)15(10-12)17-11-16(18)14-6-4-3-5-7-14/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)=77.202 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.38109	SlogP: 3.54444	Reactive groups: 0

Topological Properties
Globularity: 0.0776962	Sterimol/B1: 1.969	Sterimol/B2: 3.49632	Sterimol/B3: 3.74933
Sterimol/B4: 7.74793	Sterimol/L: 14.5785

Surface and Volume Properties
Accessible surface: 505.506	Positive charged surface: 304.769	Negative charged surface: 200.736	Volume: 259.625
Hydrophobic surface: 461.555	Hydrophilic surface: 43.951

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.