MMsINC Database Search


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MMsINC code: MMs01379902

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-21(2,3)16-4-6-17(7-5-16)23-20(25)14-26-19-10-8-18(9-11-19)24-13-12-22-15-24/h4-13,15H,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.899 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.77336	SlogP: 4.1873	Reactive groups: 0

Topological Properties
Globularity: 0.0164713	Sterimol/B1: 2.0777	Sterimol/B2: 3.62347	Sterimol/B3: 4.59559
Sterimol/B4: 4.77699	Sterimol/L: 21.8409

Surface and Volume Properties
Accessible surface: 641.855	Positive charged surface: 409.307	Negative charged surface: 232.548	Volume: 350.25
Hydrophobic surface: 498.706	Hydrophilic surface: 143.149

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.