MMsINC Database Search


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MMsINC code: MMs01167846

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C19H25N3O4/c1-6-15(23)20-14-9-7-13(8-10-14)17-16(18(24)26-11(2)3)12(4)22(5)19(25)21-17/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)=60.8947 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.47721	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.155491	Sterimol/B1: 2.59211	Sterimol/B2: 3.96106	Sterimol/B3: 5.5933
Sterimol/B4: 8.53311	Sterimol/L: 15.8685

Surface and Volume Properties
Accessible surface: 618.43	Positive charged surface: 430.045	Negative charged surface: 188.385	Volume: 348
Hydrophobic surface: 434.909	Hydrophilic surface: 183.521

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.