MMsINC Database Search


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MMsINC code: MMs02029088

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C19H21N3O3/c1-13-7-9-22-12-15(21-18(22)10-13)6-8-20-19(23)14-4-5-16(24-2)17(11-14)25-3/h4-5,7,9-12H,6,8H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0388 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.1753	SlogP: 2.76037	Reactive groups: 0

Topological Properties
Globularity: 0.0204391	Sterimol/B1: 2.55261	Sterimol/B2: 4.03948	Sterimol/B3: 4.09406
Sterimol/B4: 5.5157	Sterimol/L: 20.7849

Surface and Volume Properties
Accessible surface: 639.11	Positive charged surface: 449.175	Negative charged surface: 189.935	Volume: 330.75
Hydrophobic surface: 549.1	Hydrophilic surface: 90.01

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.