MMsINC Database Search


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MMsINC code: MMs01267570

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O5/c1-19(2,3)13-7-9-16(25-4)14(11-13)20-18(22)12-6-8-17(26-5)15(10-12)21(23)24/h6-11H,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.472 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -6.26544	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0406024	Sterimol/B1: 3.52587	Sterimol/B2: 3.69025	Sterimol/B3: 4.42942
Sterimol/B4: 7.97993	Sterimol/L: 17.3041

Surface and Volume Properties
Accessible surface: 620.423	Positive charged surface: 401.225	Negative charged surface: 219.197	Volume: 336.125
Hydrophobic surface: 451.685	Hydrophilic surface: 168.738

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.