MMsINC Database Search


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MMsINC code: MMs01800749

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23N3O2/c1-5-22-19(25)16-8-6-7-9-17(16)20-23-18(24-26-20)14-10-12-15(13-11-14)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.506 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -8.53049	SlogP: 4.4508	Reactive groups: 0

Topological Properties
Globularity: 0.0248542	Sterimol/B1: 2.54709	Sterimol/B2: 2.96675	Sterimol/B3: 4.25316
Sterimol/B4: 9.48645	Sterimol/L: 18.0071

Surface and Volume Properties
Accessible surface: 642.43	Positive charged surface: 404.433	Negative charged surface: 237.997	Volume: 349.875
Hydrophobic surface: 488.498	Hydrophilic surface: 153.932

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.