MMsINC Database Search


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MMsINC code: MMs00086277

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccccc1)cccc2

InChI:

InChI=1/C22H19NO3/c1-3-26-22(25)20-14(2)23(15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(24)13-18(20)21/h4-13,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.771 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.93091	SlogP: 4.97442	Reactive groups: 0

Topological Properties
Globularity: 0.0737709	Sterimol/B1: 2.28883	Sterimol/B2: 4.87217	Sterimol/B3: 5.37827
Sterimol/B4: 6.65449	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 597.777	Positive charged surface: 342.715	Negative charged surface: 240.064	Volume: 335.875
Hydrophobic surface: 494.05	Hydrophilic surface: 103.727

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.