MMsINC Database Search


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MMsINC code: MMs01629892

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C19H19N3O6/c23-19(20-11-13-1-4-17-18(9-13)28-12-27-17)15-10-14(22(24)25)2-3-16(15)21-5-7-26-8-6-21/h1-4,9-10H,5-8,11-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.391 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -4.26313	SlogP: 2.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0762629	Sterimol/B1: 2.52594	Sterimol/B2: 3.6669	Sterimol/B3: 5.31305
Sterimol/B4: 8.13986	Sterimol/L: 16.8046

Surface and Volume Properties
Accessible surface: 629.032	Positive charged surface: 408.111	Negative charged surface: 220.922	Volume: 339.625
Hydrophobic surface: 436.392	Hydrophilic surface: 192.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.