MMsINC Database Search


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MMsINC code: MMs03627535

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)c1ccc(cc1)C)C(=O)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-15-11-13-16(14-12-15)20(26-21(25)17-7-3-2-4-8-17)24-19-10-6-5-9-18(19)22-23-24/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9599 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.34929	SlogP: 4.23912	Reactive groups: 0

Topological Properties
Globularity: 0.125134	Sterimol/B1: 2.37365	Sterimol/B2: 3.35199	Sterimol/B3: 4.32427
Sterimol/B4: 11.6018	Sterimol/L: 14.8884

Surface and Volume Properties
Accessible surface: 610.668	Positive charged surface: 308.354	Negative charged surface: 302.313	Volume: 333.75
Hydrophobic surface: 529.906	Hydrophilic surface: 80.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.