MMsINC Database Search


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MMsINC code: MMs03140723

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCCOc1cc(ccc1)\C=N\NC(=O)N)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3086 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.44872	SlogP: 3.15354	Reactive groups: 0

Topological Properties
Globularity: 0.00455674	Sterimol/B1: 2.51228	Sterimol/B2: 2.51286	Sterimol/B3: 2.94676
Sterimol/B4: 6.12903	Sterimol/L: 23.2553

Surface and Volume Properties
Accessible surface: 674.123	Positive charged surface: 442.003	Negative charged surface: 232.121	Volume: 342
Hydrophobic surface: 499.941	Hydrophilic surface: 174.182

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.