MMsINC Database Search


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MMsINC code: MMs01313185

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-19-17(21(25)26-2)13-18(15-9-5-3-6-10-15)22-20(19)24(23-14)16-11-7-4-8-12-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.164 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.45469	SlogP: 4.18252	Reactive groups: 0

Topological Properties
Globularity: 0.0270048	Sterimol/B1: 2.38761	Sterimol/B2: 2.52438	Sterimol/B3: 3.06488
Sterimol/B4: 12.0574	Sterimol/L: 15.9048

Surface and Volume Properties
Accessible surface: 596.981	Positive charged surface: 347.46	Negative charged surface: 238.545	Volume: 333.625
Hydrophobic surface: 550.08	Hydrophilic surface: 46.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.