MMsINC Database Search


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MMsINC code: MMs02663500

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(c1cc(ccc1)C(C(=O)Nc1ncc(cc1)C)C)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-15-11-12-20(23-14-15)24-22(26)16(2)18-9-6-10-19(13-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.237 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.90451	SlogP: 4.36322	Reactive groups: 0

Topological Properties
Globularity: 0.0536893	Sterimol/B1: 2.45532	Sterimol/B2: 3.56884	Sterimol/B3: 4.78485
Sterimol/B4: 8.12641	Sterimol/L: 19.1214

Surface and Volume Properties
Accessible surface: 630.04	Positive charged surface: 377.925	Negative charged surface: 252.115	Volume: 344.75
Hydrophobic surface: 531.275	Hydrophilic surface: 98.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.