MMsINC Database Search


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MMsINC code: MMs01221954

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6844 kcal/mol

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

Topological Properties
Globularity: 0.0342324	Sterimol/B1: 2.26534	Sterimol/B2: 2.677	Sterimol/B3: 4.89361
Sterimol/B4: 6.45182	Sterimol/L: 17.9636

Surface and Volume Properties
Accessible surface: 571.704	Positive charged surface: 341.639	Negative charged surface: 230.064	Volume: 291.625
Hydrophobic surface: 500.578	Hydrophilic surface: 71.126

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.