MMsINC Database Search


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MMsINC code: MMs02249646

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(ccc1)C(C)c1ccccc1)C

InChI:

InChI=1/C16H17NO/c1-12(14-7-4-3-5-8-14)15-9-6-10-16(11-15)17-13(2)18/h3-12H,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2659 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.22593	SlogP: 3.7968	Reactive groups: 0

Topological Properties
Globularity: 0.130497	Sterimol/B1: 2.16138	Sterimol/B2: 3.12863	Sterimol/B3: 5.66721
Sterimol/B4: 5.77161	Sterimol/L: 14.609

Surface and Volume Properties
Accessible surface: 488.61	Positive charged surface: 290.234	Negative charged surface: 198.376	Volume: 252.5
Hydrophobic surface: 417.908	Hydrophilic surface: 70.702

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.