MMsINC Database Search


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MMsINC code: MMs00120964

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc2cc(C(=O)Nc3ccccc3)c(nc2cc1OC)N

InChI:

InChI=1/C18H17N3O3/c1-23-15-9-11-8-13(17(19)21-14(11)10-16(15)24-2)18(22)20-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.56 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.07631	SlogP: 3.0865	Reactive groups: 0

Topological Properties
Globularity: 0.0154185	Sterimol/B1: 2.2851	Sterimol/B2: 2.47302	Sterimol/B3: 3.099
Sterimol/B4: 9.01411	Sterimol/L: 18.2174

Surface and Volume Properties
Accessible surface: 578.701	Positive charged surface: 398.583	Negative charged surface: 174.582	Volume: 303.125
Hydrophobic surface: 448.798	Hydrophilic surface: 129.903

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.