MMsINC Database Search


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MMsINC code: MMs01621903

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1cccc(C)c1C)c1cccc(C)c1C

InChI:

InChI=1/C17H19NO/c1-11-7-5-9-15(13(11)3)17(19)18-16-10-6-8-12(2)14(16)4/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8268 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.9371	SlogP: 4.17258	Reactive groups: 0

Topological Properties
Globularity: 0.0322683	Sterimol/B1: 2.68277	Sterimol/B2: 3.30777	Sterimol/B3: 4.21432
Sterimol/B4: 5.3487	Sterimol/L: 15.5672

Surface and Volume Properties
Accessible surface: 498.818	Positive charged surface: 298.846	Negative charged surface: 199.972	Volume: 267.625
Hydrophobic surface: 478.131	Hydrophilic surface: 20.687

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.