MMsINC Database Search


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MMsINC code: MMs03084248

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1c2c(C=C(C(=O)Nc3cc(cc(c3)C)C)C1=N)c(cnc2C)CO

InChI:

InChI=1/C19H19N3O3/c1-10-4-11(2)6-14(5-10)22-19(24)16-7-15-13(9-23)8-21-12(3)17(15)25-18(16)20/h4-8,20,23H,9H2,1-3H3,(H,22,24)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9865 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.75189	SlogP: 3.15733	Reactive groups: 0

Topological Properties
Globularity: 0.0420596	Sterimol/B1: 2.32802	Sterimol/B2: 3.22373	Sterimol/B3: 4.81526
Sterimol/B4: 7.16207	Sterimol/L: 16.4302

Surface and Volume Properties
Accessible surface: 603.221	Positive charged surface: 408.869	Negative charged surface: 194.353	Volume: 321.875
Hydrophobic surface: 444.684	Hydrophilic surface: 158.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.