MMsINC Database Search


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MMsINC code: MMs00128012

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)20-14-5-4-6-16(9-14)24-11-15(23)10-21-12-19-17-7-2-3-8-18(17)21/h2-9,12,15,23H,10-11H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6997 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.55022	SlogP: 2.701	Reactive groups: 0

Topological Properties
Globularity: 0.0516696	Sterimol/B1: 2.77141	Sterimol/B2: 2.97144	Sterimol/B3: 4.39506
Sterimol/B4: 5.80347	Sterimol/L: 19.0649

Surface and Volume Properties
Accessible surface: 598.466	Positive charged surface: 377.763	Negative charged surface: 220.703	Volume: 311.875
Hydrophobic surface: 476.526	Hydrophilic surface: 121.94

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.