MMsINC Database Search


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MMsINC code: MMs00271131

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2C)C)C1

InChI:

InChI=1/C20H19N3O2/c1-12-5-6-16(13(2)8-12)22-20-21-11-15-17(23-20)9-14(10-18(15)24)19-4-3-7-25-19/h3-8,11,14H,9-10H2,1-2H3,(H,21,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9716 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.12331	SlogP: 4.34271	Reactive groups: 0

Topological Properties
Globularity: 0.0296724	Sterimol/B1: 3.4412	Sterimol/B2: 3.45503	Sterimol/B3: 3.9601
Sterimol/B4: 5.92836	Sterimol/L: 19.0678

Surface and Volume Properties
Accessible surface: 602.306	Positive charged surface: 369.525	Negative charged surface: 232.781	Volume: 321.875
Hydrophobic surface: 520.238	Hydrophilic surface: 82.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.