MMsINC Database Search


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MMsINC code: MMs03151769

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCCOc1cc(ccc1)\C=N\NC(=O)N)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H23N3O3/c1-14-9-15(2)11-18(10-14)25-8-4-7-24-17-6-3-5-16(12-17)13-21-22-19(20)23/h3,5-6,9-13H,4,7-8H2,1-2H3,(H3,20,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0653 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.76217	SlogP: 3.15354	Reactive groups: 0

Topological Properties
Globularity: 0.00454519	Sterimol/B1: 1.969	Sterimol/B2: 2.51235	Sterimol/B3: 2.5155
Sterimol/B4: 6.95769	Sterimol/L: 23.1405

Surface and Volume Properties
Accessible surface: 674.167	Positive charged surface: 440.072	Negative charged surface: 234.095	Volume: 342.875
Hydrophobic surface: 498.411	Hydrophilic surface: 175.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.