MMsINC Database Search


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MMsINC code: MMs00102114

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

OC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0326 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.77995	SlogP: 4.27104	Reactive groups: 0

Topological Properties
Globularity: 0.114967	Sterimol/B1: 2.12793	Sterimol/B2: 2.77308	Sterimol/B3: 4.55265
Sterimol/B4: 8.55476	Sterimol/L: 13.9407

Surface and Volume Properties
Accessible surface: 510.668	Positive charged surface: 287.949	Negative charged surface: 216.914	Volume: 281.625
Hydrophobic surface: 397.819	Hydrophilic surface: 112.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00102115
ASINEX-ZINC00262165