MMsINC Database Search


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MMsINC code: MMs02691172

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)(C)C

InChI:

InChI=1/C21H22N2O2/c1-21(2,3)23-20(24)17-13-19(14-8-7-9-15(12-14)25-4)22-18-11-6-5-10-16(17)18/h5-13H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.762 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.54674	SlogP: 4.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0299236	Sterimol/B1: 2.42796	Sterimol/B2: 4.05252	Sterimol/B3: 4.79963
Sterimol/B4: 8.6475	Sterimol/L: 16.9384

Surface and Volume Properties
Accessible surface: 604.317	Positive charged surface: 379.902	Negative charged surface: 213.857	Volume: 337.25
Hydrophobic surface: 505.656	Hydrophilic surface: 98.661

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