MMsINC Database Search


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MMsINC code: MMs03112944

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC1(CCC(C)C)C

InChI:

InChI=1/C19H25N3O5/c1-12(2)9-10-19(3)17(25)22(18(26)21-19)11-15(23)20-14-7-5-13(6-8-14)16(24)27-4/h5-8,12H,9-11H2,1-4H3,(H,20,23)(H,21,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8538 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.8145	SlogP: 2.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0248073	Sterimol/B1: 3.47636	Sterimol/B2: 3.79031	Sterimol/B3: 4.18921
Sterimol/B4: 5.94399	Sterimol/L: 21.0666

Surface and Volume Properties
Accessible surface: 671.221	Positive charged surface: 448.19	Negative charged surface: 223.032	Volume: 356.25
Hydrophobic surface: 442.825	Hydrophilic surface: 228.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.