MMsINC Database Search


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MMsINC code: MMs03212144

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)C1Nc2c(cccc2OC)C(=O)N2C1CC(=C2)\C=C\C(=O)N(C)C

InChI:

InChI=1/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3/b9-8+/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.575 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -2.32939	SlogP: 1.836	Reactive groups: 0

Topological Properties
Globularity: 0.074599	Sterimol/B1: 3.707	Sterimol/B2: 3.89265	Sterimol/B3: 4.63132
Sterimol/B4: 5.1851	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 624.747	Positive charged surface: 478.309	Negative charged surface: 146.438	Volume: 341
Hydrophobic surface: 533.701	Hydrophilic surface: 91.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.