MMsINC Database Search


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MMsINC code: MMs00834171

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.05 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2727	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0442773	Sterimol/B1: 2.80262	Sterimol/B2: 3.96746	Sterimol/B3: 5.2182
Sterimol/B4: 8.73182	Sterimol/L: 15.7802

Surface and Volume Properties
Accessible surface: 621.458	Positive charged surface: 349.163	Negative charged surface: 272.296	Volume: 342.75
Hydrophobic surface: 564.638	Hydrophilic surface: 56.82

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.