MMsINC Database Search


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MMsINC code: MMs02818688

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O(C)c1cc(ccc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H15NO/c1-20-16-6-4-5-14(13-16)9-10-15-11-12-19-18-8-3-2-7-17(15)18/h2-13H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3691 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.89798	SlogP: 4.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0026084	Sterimol/B1: 2.37284	Sterimol/B2: 2.37754	Sterimol/B3: 4.92553
Sterimol/B4: 5.02585	Sterimol/L: 16.9527

Surface and Volume Properties
Accessible surface: 511.301	Positive charged surface: 309.543	Negative charged surface: 196.069	Volume: 270.75
Hydrophobic surface: 480.415	Hydrophilic surface: 30.886

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.