MMsINC Database Search


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MMsINC code: MMs03141861

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1N(c2c(cc(cc2C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15NO2/c1-10-8-11(2)15(12(3)9-10)18-16(19)13-6-4-5-7-14(13)17(18)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.85 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.55345	SlogP: 3.41246	Reactive groups: 0

Topological Properties
Globularity: 0.0983367	Sterimol/B1: 3.99649	Sterimol/B2: 3.99926	Sterimol/B3: 4.7509
Sterimol/B4: 4.7525	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 489.844	Positive charged surface: 260.562	Negative charged surface: 229.282	Volume: 262.375
Hydrophobic surface: 430.928	Hydrophilic surface: 58.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.