MMsINC Database Search


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MMsINC code: MMs01708085

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(NCCC(=O)Nc1cc(NC(=O)C)ccc1)c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)20-15-8-5-9-16(12-15)21-17(23)10-11-19-18(24)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,19,24)(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7659 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.61881	SlogP: 2.4036	Reactive groups: 0

Topological Properties
Globularity: 0.0107348	Sterimol/B1: 2.5657	Sterimol/B2: 2.81842	Sterimol/B3: 3.26443
Sterimol/B4: 6.16	Sterimol/L: 21.6949

Surface and Volume Properties
Accessible surface: 616.16	Positive charged surface: 371.857	Negative charged surface: 244.303	Volume: 314.375
Hydrophobic surface: 480.465	Hydrophilic surface: 135.695

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