MMsINC Database Search


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MMsINC code: MMs01049859

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-2-25-15-10-8-13(9-11-15)16-12-17(23)21-19(20-16)22-18(24)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H2,20,21,22,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5743 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.41787	SlogP: 2.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0415188	Sterimol/B1: 2.58929	Sterimol/B2: 2.99591	Sterimol/B3: 3.88319
Sterimol/B4: 9.64106	Sterimol/L: 17.354

Surface and Volume Properties
Accessible surface: 608.294	Positive charged surface: 374.558	Negative charged surface: 233.736	Volume: 321.125
Hydrophobic surface: 453.949	Hydrophilic surface: 154.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.