MMsINC Database Search


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MMsINC code: MMs00602935

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NC(C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-12-8-10-14(11-9-12)13(2)17-16(18)15-6-4-3-5-7-15/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)=51.248 kcal/mol

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

Topological Properties
Globularity: 0.0608556	Sterimol/B1: 2.72736	Sterimol/B2: 2.91902	Sterimol/B3: 4.06781
Sterimol/B4: 6.09205	Sterimol/L: 15.3746

Surface and Volume Properties
Accessible surface: 500.392	Positive charged surface: 277.025	Negative charged surface: 223.366	Volume: 253
Hydrophobic surface: 445.961	Hydrophilic surface: 54.431

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.