MMsINC Database Search


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MMsINC code: MMs01047217

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1CC(=O)N2C(CCC2)C1=O

InChI:

InChI=1/C17H19N3O5/c21-15(18-7-11-3-4-13-14(6-11)25-10-24-13)8-19-9-16(22)20-5-1-2-12(20)17(19)23/h3-4,6,12H,1-2,5,7-10H2,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.079 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.32049	SlogP: 0.1311	Reactive groups: 0

Topological Properties
Globularity: 0.0498183	Sterimol/B1: 2.82339	Sterimol/B2: 3.00215	Sterimol/B3: 4.35681
Sterimol/B4: 5.47461	Sterimol/L: 18.2566

Surface and Volume Properties
Accessible surface: 590.372	Positive charged surface: 421.757	Negative charged surface: 168.616	Volume: 311.25
Hydrophobic surface: 409.38	Hydrophilic surface: 180.992

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