MMsINC Database Search


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MMsINC code: MMs01283034

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O=C1N(CC(=O)c2cc(n(CCOC)c2C)C)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C19H19N3O6/c1-11-9-14(12(2)20(11)7-8-28-3)16(23)10-21-18(24)13-5-4-6-15(22(26)27)17(13)19(21)25/h4-6,9H,7-8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.857 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -3.93086	SlogP: 2.40484	Reactive groups: 0

Topological Properties
Globularity: 0.0683768	Sterimol/B1: 2.47348	Sterimol/B2: 3.47503	Sterimol/B3: 5.07944
Sterimol/B4: 7.08757	Sterimol/L: 19.09

Surface and Volume Properties
Accessible surface: 638.178	Positive charged surface: 379.58	Negative charged surface: 258.598	Volume: 344.875
Hydrophobic surface: 454.586	Hydrophilic surface: 183.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.