MMsINC Database Search


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MMsINC code: MMs01513167

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14(16-8-4-3-5-9-16)19-18(20)12-11-15-7-6-10-17(13-15)21-2/h3-14H,1-2H3,(H,19,20)/b12-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9186 kcal/mol

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

Topological Properties
Globularity: 0.0322109	Sterimol/B1: 2.19599	Sterimol/B2: 2.29591	Sterimol/B3: 4.92753
Sterimol/B4: 6.28347	Sterimol/L: 18.6719

Surface and Volume Properties
Accessible surface: 571.557	Positive charged surface: 344.229	Negative charged surface: 227.327	Volume: 293.125
Hydrophobic surface: 501.929	Hydrophilic surface: 69.628

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.