MMsINC Database Search


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MMsINC code: MMs03406925

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C/C(=O)NC(C)C

InChI:

InChI=1/C19H21NO2/c1-15(2)20-19(21)13-10-16-8-11-18(12-9-16)22-14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,20,21)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1034 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.50953	SlogP: 4.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0496137	Sterimol/B1: 2.34709	Sterimol/B2: 2.5361	Sterimol/B3: 4.19255
Sterimol/B4: 7.82527	Sterimol/L: 17.2848

Surface and Volume Properties
Accessible surface: 586.741	Positive charged surface: 362.854	Negative charged surface: 223.886	Volume: 309
Hydrophobic surface: 508.257	Hydrophilic surface: 78.484

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.