MMsINC Database Search


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MMsINC code: MMs03814202

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC)c1cccc(\C=N\NC(=O)Nc2ccccc2C)c1O

InChI:

InChI=1/C17H19N3O3/c1-3-23-15-10-6-8-13(16(15)21)11-18-20-17(22)19-14-9-5-4-7-12(14)2/h4-11,21H,3H2,1-2H3,(H2,19,20,22)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1802 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.61144	SlogP: 3.25492	Reactive groups: 0

Topological Properties
Globularity: 0.0218999	Sterimol/B1: 1.969	Sterimol/B2: 2.56281	Sterimol/B3: 3.46489
Sterimol/B4: 8.8077	Sterimol/L: 15.6271

Surface and Volume Properties
Accessible surface: 584.44	Positive charged surface: 382.35	Negative charged surface: 202.09	Volume: 301.5
Hydrophobic surface: 449.72	Hydrophilic surface: 134.72

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.