MMsINC Database Search


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MMsINC code: MMs00602128

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(Nc1ccccc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H15NO/c1-13-6-2-5-9-17(13)19-18(20)16-11-10-14-7-3-4-8-15(14)12-16/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1107 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.39322	SlogP: 4.40052	Reactive groups: 0

Topological Properties
Globularity: 0.0125454	Sterimol/B1: 2.07683	Sterimol/B2: 2.16547	Sterimol/B3: 3.04087
Sterimol/B4: 6.59832	Sterimol/L: 16.3459

Surface and Volume Properties
Accessible surface: 500.813	Positive charged surface: 265.945	Negative charged surface: 224.306	Volume: 265.75
Hydrophobic surface: 471.838	Hydrophilic surface: 28.975

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.