MMsINC Database Search


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MMsINC code: MMs03239383

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1N(C)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C15H11NO2/c1-16-14(17)10-6-4-8-2-3-9-5-7-11(15(16)18)13(10)12(8)9/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5991 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.65841	SlogP: 2.16414	Reactive groups: 0

Topological Properties
Globularity: 0.0206217	Sterimol/B1: 2.38156	Sterimol/B2: 2.5133	Sterimol/B3: 4.83817
Sterimol/B4: 4.8382	Sterimol/L: 11.803

Surface and Volume Properties
Accessible surface: 416.963	Positive charged surface: 262.094	Negative charged surface: 144.249	Volume: 221.125
Hydrophobic surface: 343.884	Hydrophilic surface: 73.079

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.