MMsINC Database Search


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MMsINC code: MMs03164536

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc2c3N(C(=O)/C(=N\c4ccccc4)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C21H22N2O2/c1-13-12-21(2,3)23-19-16(13)10-15(25-4)11-17(19)18(20(23)24)22-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3/b22-18+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.455 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.45902	SlogP: 4.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0900092	Sterimol/B1: 2.41176	Sterimol/B2: 3.30882	Sterimol/B3: 3.96773
Sterimol/B4: 7.89859	Sterimol/L: 14.0695

Surface and Volume Properties
Accessible surface: 545.177	Positive charged surface: 368.307	Negative charged surface: 176.87	Volume: 332
Hydrophobic surface: 433.102	Hydrophilic surface: 112.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.