MMsINC Database Search


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MMsINC code: MMs02189758

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14(16-6-4-3-5-7-16)19-18(20)13-10-15-8-11-17(21-2)12-9-15/h3-14H,1-2H3,(H,19,20)/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7732 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.18232	SlogP: 3.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0341849	Sterimol/B1: 2.26534	Sterimol/B2: 2.6768	Sterimol/B3: 4.89146
Sterimol/B4: 6.45309	Sterimol/L: 17.9655

Surface and Volume Properties
Accessible surface: 568.813	Positive charged surface: 340.822	Negative charged surface: 227.991	Volume: 291.75
Hydrophobic surface: 498.199	Hydrophilic surface: 70.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.