MMsINC Database Search


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MMsINC code: MMs01075918

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cccc(C)c1C)c1cc(ccc1)C

InChI:

InChI=1/C16H17NO/c1-11-6-4-8-14(10-11)16(18)17-15-9-5-7-12(2)13(15)3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2339 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.46318	SlogP: 3.86416	Reactive groups: 0

Topological Properties
Globularity: 0.020256	Sterimol/B1: 2.54256	Sterimol/B2: 3.03911	Sterimol/B3: 3.83011
Sterimol/B4: 5.45428	Sterimol/L: 15.571

Surface and Volume Properties
Accessible surface: 481.965	Positive charged surface: 277.094	Negative charged surface: 204.871	Volume: 252.25
Hydrophobic surface: 453.22	Hydrophilic surface: 28.745

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.