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MMsINC code: MMs00356376

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O5/c1-27-18-11-16(12-19(13-18)28-2)20(24)22-9-7-21(8-10-22)14-15-3-5-17(6-4-15)23(25)26/h3-6,11-13H,7-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.398 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.13064	SlogP: 2.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0800949	Sterimol/B1: 2.16447	Sterimol/B2: 3.1199	Sterimol/B3: 5.24439
Sterimol/B4: 8.70608	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 649.364	Positive charged surface: 437.641	Negative charged surface: 211.723	Volume: 357.375
Hydrophobic surface: 507.803	Hydrophilic surface: 141.561

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

MMs00356377
ASINEX-ZINC04614788