MMsINC Database Search


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MMsINC code: MMs02708020

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C)c1cc(C)c(cc1C)\C=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C19H19NO2/c1-12-10-18(22-4)13(2)9-14(12)11-16-15-7-5-6-8-17(15)20(3)19(16)21/h5-11H,1-4H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1323 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.57146	SlogP: 3.82904	Reactive groups: 0

Topological Properties
Globularity: 0.0581436	Sterimol/B1: 2.30028	Sterimol/B2: 2.43382	Sterimol/B3: 4.96087
Sterimol/B4: 7.53015	Sterimol/L: 16.4861

Surface and Volume Properties
Accessible surface: 547.936	Positive charged surface: 383.296	Negative charged surface: 164.64	Volume: 298.5
Hydrophobic surface: 523.213	Hydrophilic surface: 24.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.