MMsINC Database Search


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MMsINC code: MMs00851803

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

o1c(ccc1C)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C20H19N3O/c1-13-4-8-16(9-5-13)21-20-19(17-10-7-15(3)24-17)22-18-11-6-14(2)12-23(18)20/h4-12,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3434 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.31419	SlogP: 5.39114	Reactive groups: 0

Topological Properties
Globularity: 0.108033	Sterimol/B1: 2.23263	Sterimol/B2: 2.71835	Sterimol/B3: 4.99698
Sterimol/B4: 11.1214	Sterimol/L: 15.0774

Surface and Volume Properties
Accessible surface: 601.153	Positive charged surface: 356.853	Negative charged surface: 244.3	Volume: 323
Hydrophobic surface: 563.371	Hydrophilic surface: 37.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.