MMsINC Database Search


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MMsINC code: MMs00832394

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OC)=O)-c1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.771 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.07762	SlogP: 4.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0593316	Sterimol/B1: 3.15313	Sterimol/B2: 3.25694	Sterimol/B3: 3.55901
Sterimol/B4: 8.7918	Sterimol/L: 15.1802

Surface and Volume Properties
Accessible surface: 591.971	Positive charged surface: 353.385	Negative charged surface: 223.808	Volume: 332.875
Hydrophobic surface: 509.19	Hydrophilic surface: 82.781

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.