MMsINC Database Search


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MMsINC code: MMs02647833

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=Cc1c2c(n(c1)Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C18H17NO/c1-13-7-8-14(2)15(9-13)10-19-11-16(12-20)17-5-3-4-6-18(17)19/h3-9,11-12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9824 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.29064	SlogP: 4.38534	Reactive groups: 1

Topological Properties
Globularity: 0.127977	Sterimol/B1: 2.63945	Sterimol/B2: 3.06676	Sterimol/B3: 4.38771
Sterimol/B4: 7.49311	Sterimol/L: 11.9923

Surface and Volume Properties
Accessible surface: 497.086	Positive charged surface: 278.32	Negative charged surface: 213.151	Volume: 273.75
Hydrophobic surface: 413.862	Hydrophilic surface: 83.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.