MMsINC Database Search


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MMsINC code: MMs00897354

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O=C1N(CCCCCC(=O)NC(C)C)C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C19H25N3O5/c1-12(2)20-16(23)7-5-4-6-10-22-17(24)14-9-8-13(18(25)27-3)11-15(14)21-19(22)26/h8-9,11-12H,4-7,10H2,1-3H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3111 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -3.52786	SlogP: 2.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0378194	Sterimol/B1: 2.10771	Sterimol/B2: 3.05985	Sterimol/B3: 5.25996
Sterimol/B4: 5.65727	Sterimol/L: 23.0566

Surface and Volume Properties
Accessible surface: 684.631	Positive charged surface: 487.228	Negative charged surface: 197.403	Volume: 359.375
Hydrophobic surface: 467.039	Hydrophilic surface: 217.592

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