MMsINC Database Search


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MMsINC code: MMs02486364

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O\N=C(\CCCc1ccccc1)/c1ccccc1

InChI:

InChI=1/C16H17NO/c18-17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,18H,7,10,13H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2326 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.73152	SlogP: 3.88777	Reactive groups: 0

Topological Properties
Globularity: 0.0846217	Sterimol/B1: 2.19206	Sterimol/B2: 3.42818	Sterimol/B3: 4.43932
Sterimol/B4: 6.72896	Sterimol/L: 14.4709

Surface and Volume Properties
Accessible surface: 503.344	Positive charged surface: 288.549	Negative charged surface: 214.795	Volume: 255.125
Hydrophobic surface: 435.371	Hydrophilic surface: 67.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.