MMsINC Database Search


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MMsINC code: MMs01937497

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-12(13-7-4-3-5-8-13)19-18(21)16-11-14-15(20-16)9-6-10-17(14)22-2/h3-12,20H,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6161 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.11932	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.0402245	Sterimol/B1: 2.23491	Sterimol/B2: 2.32969	Sterimol/B3: 5.02333
Sterimol/B4: 6.52222	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 565.112	Positive charged surface: 338.23	Negative charged surface: 220.631	Volume: 293
Hydrophobic surface: 477.994	Hydrophilic surface: 87.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.