MMsINC Database Search


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MMsINC code: MMs02029076

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C19H21N3O4/c1-24-15-10-13(11-16(25-2)18(15)26-3)19(23)20-8-7-14-12-22-9-5-4-6-17(22)21-14/h4-6,9-12H,7-8H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3975 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.89528	SlogP: 2.37887	Reactive groups: 0

Topological Properties
Globularity: 0.0263161	Sterimol/B1: 2.14173	Sterimol/B2: 2.61495	Sterimol/B3: 4.15479
Sterimol/B4: 9.38953	Sterimol/L: 20.1999

Surface and Volume Properties
Accessible surface: 654.877	Positive charged surface: 480.234	Negative charged surface: 174.644	Volume: 339.375
Hydrophobic surface: 560.454	Hydrophilic surface: 94.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.