MMsINC Database Search


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MMsINC code: MMs01936067

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C(=O)NCc3ccccc3)c2C)cc1

InChI:

InChI=1/C18H18N2O2/c1-12-15-10-14(22-2)8-9-16(15)20-17(12)18(21)19-11-13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4055 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.95258	SlogP: 3.68132	Reactive groups: 0

Topological Properties
Globularity: 0.0372654	Sterimol/B1: 1.969	Sterimol/B2: 3.6161	Sterimol/B3: 3.6212
Sterimol/B4: 7.32102	Sterimol/L: 18.0057

Surface and Volume Properties
Accessible surface: 566.849	Positive charged surface: 355.631	Negative charged surface: 205.817	Volume: 295
Hydrophobic surface: 492.232	Hydrophilic surface: 74.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.