MMsINC Database Search


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MMsINC code: MMs01142840

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C19H25N3O4/c1-6-22-12(4)16(18(24)26-11(2)3)17(21-19(22)25)14-8-7-9-15(10-14)20-13(5)23/h7-11,17H,6H2,1-5H3,(H,20,23)(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8798 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.60265	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0829341	Sterimol/B1: 2.98456	Sterimol/B2: 4.1431	Sterimol/B3: 5.1399
Sterimol/B4: 6.11158	Sterimol/L: 16.8138

Surface and Volume Properties
Accessible surface: 583.734	Positive charged surface: 383.328	Negative charged surface: 200.405	Volume: 348.25
Hydrophobic surface: 421.493	Hydrophilic surface: 162.241

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.