MMsINC Database Search


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MMsINC code: MMs01165019

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C19H25N3O4/c1-6-26-18(24)15-12(4)22(5)19(25)21-16(15)13-8-7-9-14(10-13)20-17(23)11(2)3/h7-11,16H,6H2,1-5H3,(H,20,23)(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2728 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.35177	SlogP: 2.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0766497	Sterimol/B1: 2.44653	Sterimol/B2: 3.05766	Sterimol/B3: 4.25139
Sterimol/B4: 7.34094	Sterimol/L: 16.6966

Surface and Volume Properties
Accessible surface: 595.8	Positive charged surface: 414.186	Negative charged surface: 181.614	Volume: 349.25
Hydrophobic surface: 435.718	Hydrophilic surface: 160.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.