MMsINC Database Search


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MMsINC code: MMs01499949

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O=C1N(C2CCCC2)C(=O)N(CC(=O)Nc2ccc(cc2)C(=O)C)C1=O

InChI:

InChI=1/C18H19N3O5/c1-11(22)12-6-8-13(9-7-12)19-15(23)10-20-16(24)17(25)21(18(20)26)14-4-2-3-5-14/h6-9,14H,2-5,10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9447 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.58043	SlogP: 1.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0375659	Sterimol/B1: 3.40781	Sterimol/B2: 3.58685	Sterimol/B3: 4.1567
Sterimol/B4: 5.92732	Sterimol/L: 18.675

Surface and Volume Properties
Accessible surface: 595.139	Positive charged surface: 356.169	Negative charged surface: 238.969	Volume: 321.5
Hydrophobic surface: 411.122	Hydrophilic surface: 184.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.