MMsINC Database Search


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MMsINC code: MMs00758901

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)CC)c1cc(ccc1)C

InChI:

InChI=1/C16H17NO/c1-3-13-7-9-15(10-8-13)17-16(18)14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2283 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.81793	SlogP: 3.80969	Reactive groups: 0

Topological Properties
Globularity: 0.0246932	Sterimol/B1: 2.33514	Sterimol/B2: 3.55902	Sterimol/B3: 3.74404
Sterimol/B4: 4.47133	Sterimol/L: 16.8944

Surface and Volume Properties
Accessible surface: 500.127	Positive charged surface: 300.777	Negative charged surface: 199.351	Volume: 253.625
Hydrophobic surface: 440.21	Hydrophilic surface: 59.917

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.