MMsINC Database Search


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MMsINC code: MMs02957910

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

o1cccc1\C=C\C(=O)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO2/c23-21(14-13-19-12-7-15-24-19)22-20(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-15,20H,16H2,(H,22,23)/b14-13+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3331 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.38567	SlogP: 4.48847	Reactive groups: 0

Topological Properties
Globularity: 0.123968	Sterimol/B1: 2.51065	Sterimol/B2: 3.45739	Sterimol/B3: 3.78896
Sterimol/B4: 11.542	Sterimol/L: 14.5992

Surface and Volume Properties
Accessible surface: 605.822	Positive charged surface: 315.327	Negative charged surface: 290.495	Volume: 325
Hydrophobic surface: 572.186	Hydrophilic surface: 33.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.