MMsINC Database Search


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MMsINC code: MMs00849835

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O1c2c(cccc2)C(Nc2cc(ccc2C)C)=CC1=O

InChI:

InChI=1/C17H15NO2/c1-11-7-8-12(2)14(9-11)18-15-10-17(19)20-16-6-4-3-5-13(15)16/h3-10,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.284 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -5.06174	SlogP: 3.67544	Reactive groups: 0

Topological Properties
Globularity: 0.253505	Sterimol/B1: 2.29729	Sterimol/B2: 2.76096	Sterimol/B3: 5.7551
Sterimol/B4: 7.26016	Sterimol/L: 12.3656

Surface and Volume Properties
Accessible surface: 485.223	Positive charged surface: 276.504	Negative charged surface: 208.719	Volume: 260.375
Hydrophobic surface: 409.882	Hydrophilic surface: 75.341

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.