MMsINC Database Search


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MMsINC code: MMs01383846

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(c1c(c2c(nc1C)cccc2)C)c1ccccc1

InChI:

InChI=1/C18H15NO/c1-12-15-10-6-7-11-16(15)19-13(2)17(12)18(20)14-8-4-3-5-9-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.285 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.83354	SlogP: 4.08264	Reactive groups: 0

Topological Properties
Globularity: 0.143586	Sterimol/B1: 2.25058	Sterimol/B2: 3.04746	Sterimol/B3: 5.56749
Sterimol/B4: 7.3202	Sterimol/L: 14.4392

Surface and Volume Properties
Accessible surface: 488.028	Positive charged surface: 263.693	Negative charged surface: 219.341	Volume: 264.25
Hydrophobic surface: 446.108	Hydrophilic surface: 41.92

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.