MMsINC Database Search


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MMsINC code: MMs01504130

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c([nH]c1)cccc2)C(C)(C)C

InChI:

InChI=1/C21H24N2O2/c1-21(2,3)15-9-10-19(25-4)18(12-15)23-20(24)11-14-13-22-17-8-6-5-7-16(14)17/h5-10,12-13,22H,11H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.677 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.7762	SlogP: 4.65517	Reactive groups: 0

Topological Properties
Globularity: 0.129085	Sterimol/B1: 2.91423	Sterimol/B2: 3.79977	Sterimol/B3: 5.24809
Sterimol/B4: 9.20484	Sterimol/L: 14.877

Surface and Volume Properties
Accessible surface: 626.398	Positive charged surface: 424.32	Negative charged surface: 198.526	Volume: 343.25
Hydrophobic surface: 493.52	Hydrophilic surface: 132.878

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.