MMsINC Database Search


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MMsINC code: MMs02224538

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(Cc1c(COC(=O)NC)c(n(c1C)-c1ccc(cc1)C)C)C(=O)NC

InChI:

InChI=1/C19H25N3O4/c1-12-6-8-15(9-7-12)22-13(2)16(10-25-18(23)20-4)17(14(22)3)11-26-19(24)21-5/h6-9H,10-11H2,1-5H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5245 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.09257	SlogP: 3.64736	Reactive groups: 0

Topological Properties
Globularity: 0.0853957	Sterimol/B1: 2.90484	Sterimol/B2: 4.45604	Sterimol/B3: 6.21921
Sterimol/B4: 6.35665	Sterimol/L: 16.7091

Surface and Volume Properties
Accessible surface: 670.921	Positive charged surface: 487.386	Negative charged surface: 183.535	Volume: 354.375
Hydrophobic surface: 521.989	Hydrophilic surface: 148.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.