MMsINC Database Search


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MMsINC code: MMs00662570

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(C(=O)Nc2c(cccc2CC)CC)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H22N2O5/c1-5-12-8-7-9-13(6-2)18(12)20-19(22)14-10-16(25-3)17(26-4)11-15(14)21(23)24/h7-11H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.148 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -5.59724	SlogP: 3.98904	Reactive groups: 0

Topological Properties
Globularity: 0.172294	Sterimol/B1: 1.969	Sterimol/B2: 2.37198	Sterimol/B3: 6.95605
Sterimol/B4: 8.24969	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 606.62	Positive charged surface: 403.027	Negative charged surface: 203.593	Volume: 337.125
Hydrophobic surface: 473.615	Hydrophilic surface: 133.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.