MMsINC Database Search


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MMsINC code: MMs01422817

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1)c1ncccn1

InChI:

InChI=1/C21H21N3O2/c1-21(2,3)16-7-5-15(6-8-16)19(25)24-17-9-11-18(12-10-17)26-20-22-13-4-14-23-20/h4-14H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.532 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.66176	SlogP: 4.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0419912	Sterimol/B1: 2.37434	Sterimol/B2: 3.70859	Sterimol/B3: 4.08852
Sterimol/B4: 5.32411	Sterimol/L: 20.7694

Surface and Volume Properties
Accessible surface: 629.848	Positive charged surface: 405.064	Negative charged surface: 224.784	Volume: 344
Hydrophobic surface: 514.395	Hydrophilic surface: 115.453

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.