MMsINC Database Search


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MMsINC code: MMs01072475

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C16H17NO/c1-12-8-6-7-11-15(12)16(18)17-13(2)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2276 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.10004	SlogP: 3.58152	Reactive groups: 0

Topological Properties
Globularity: 0.0790442	Sterimol/B1: 2.03176	Sterimol/B2: 2.6633	Sterimol/B3: 4.55475
Sterimol/B4: 6.72498	Sterimol/L: 14.2239

Surface and Volume Properties
Accessible surface: 484.336	Positive charged surface: 276.82	Negative charged surface: 207.517	Volume: 252.25
Hydrophobic surface: 444.151	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.