MMsINC Database Search


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MMsINC code: MMs00668957

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C)c1cc2CCCCc2cc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C19H20N2O5/c1-25-17-8-7-14(10-16(17)21(23)24)19(22)20-15-9-12-5-3-4-6-13(12)11-18(15)26-2/h7-11H,3-6H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.291 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -6.1221	SlogP: 3.74304	Reactive groups: 0

Topological Properties
Globularity: 0.0224254	Sterimol/B1: 2.55229	Sterimol/B2: 3.54873	Sterimol/B3: 5.39273
Sterimol/B4: 6.46847	Sterimol/L: 18.2103

Surface and Volume Properties
Accessible surface: 609.484	Positive charged surface: 412.698	Negative charged surface: 196.785	Volume: 327.75
Hydrophobic surface: 490.519	Hydrophilic surface: 118.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.