MMsINC Database Search


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MMsINC code: MMs00089469

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1cc2c(CC(N=C2c2ccccc2)(C)C)cc1OC

InChI:

InChI=1/C19H21NO2/c1-19(2)12-14-10-16(21-3)17(22-4)11-15(14)18(20-19)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.54 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.49151	SlogP: 3.87587	Reactive groups: 0

Topological Properties
Globularity: 0.105111	Sterimol/B1: 2.03087	Sterimol/B2: 2.82465	Sterimol/B3: 4.05123
Sterimol/B4: 10.742	Sterimol/L: 14.4842

Surface and Volume Properties
Accessible surface: 548.442	Positive charged surface: 394.008	Negative charged surface: 154.434	Volume: 303.5
Hydrophobic surface: 489.119	Hydrophilic surface: 59.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.