MMsINC Database Search


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MMsINC code: MMs00793072

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.773 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -4.61359	SlogP: 2.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0603775	Sterimol/B1: 3.08113	Sterimol/B2: 4.1881	Sterimol/B3: 4.42633
Sterimol/B4: 8.21128	Sterimol/L: 16.0083

Surface and Volume Properties
Accessible surface: 622.371	Positive charged surface: 415.072	Negative charged surface: 207.299	Volume: 336.75
Hydrophobic surface: 473.645	Hydrophilic surface: 148.726

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.