MMsINC Database Search


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MMsINC code: MMs03290522

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1c2c(nc(c1)-c1ccccc1)cc(cc2C)C

InChI:

InChI=1/C17H15NO/c1-11-8-12(2)17-15(9-11)18-14(10-16(17)19)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1799 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.95449	SlogP: 4.22424	Reactive groups: 0

Topological Properties
Globularity: 0.0093195	Sterimol/B1: 2.32104	Sterimol/B2: 2.38459	Sterimol/B3: 2.50653
Sterimol/B4: 7.45986	Sterimol/L: 14.5006

Surface and Volume Properties
Accessible surface: 475.646	Positive charged surface: 271.667	Negative charged surface: 194.662	Volume: 254.5
Hydrophobic surface: 422.895	Hydrophilic surface: 52.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.