MMsINC Database Search


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MMsINC code: MMs00599345

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(ccc1C)C)Cc1ccccc1

InChI:

InChI=1/C16H17NO/c1-12-8-9-13(2)15(10-12)17-16(18)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8437 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.05073	SlogP: 3.48461	Reactive groups: 0

Topological Properties
Globularity: 0.070794	Sterimol/B1: 1.969	Sterimol/B2: 3.66782	Sterimol/B3: 3.74594
Sterimol/B4: 7.74833	Sterimol/L: 14.163

Surface and Volume Properties
Accessible surface: 494.763	Positive charged surface: 306.353	Negative charged surface: 188.41	Volume: 252.375
Hydrophobic surface: 468.289	Hydrophilic surface: 26.474

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.