MMsINC Database Search


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MMsINC code: MMs02610389

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(c1ccc(cc1)CC(=O)N)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N3O3/c1-24-16-8-4-14(5-9-16)15-11-21-19(22-12-15)25-17-6-2-13(3-7-17)10-18(20)23/h2-9,11-12H,10H2,1H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4035 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -5.46254	SlogP: 2.97227	Reactive groups: 0

Topological Properties
Globularity: 0.0215677	Sterimol/B1: 3.50671	Sterimol/B2: 3.72473	Sterimol/B3: 3.7358
Sterimol/B4: 5.09206	Sterimol/L: 21.3359

Surface and Volume Properties
Accessible surface: 607.382	Positive charged surface: 403.184	Negative charged surface: 191.969	Volume: 317.125
Hydrophobic surface: 465.475	Hydrophilic surface: 141.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.