MMsINC Database Search


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MMsINC code: MMs00841123

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C21H21N3O2/c1-26-16-10-8-15(9-11-16)23-20-18-7-3-2-6-17(18)19(14-22-20)21(25)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.758 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.5791	SlogP: 4.223	Reactive groups: 0

Topological Properties
Globularity: 0.0326607	Sterimol/B1: 2.42352	Sterimol/B2: 3.15672	Sterimol/B3: 3.45742
Sterimol/B4: 10.2696	Sterimol/L: 15.4816

Surface and Volume Properties
Accessible surface: 614.06	Positive charged surface: 422.56	Negative charged surface: 182.307	Volume: 337.875
Hydrophobic surface: 555.605	Hydrophilic surface: 58.455

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.