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MMsINC code: MMs00397168

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1cc(cc(OC)c1)CN1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O5/c1-27-18-11-15(12-19(13-18)28-2)14-21-7-9-22(10-8-21)20(24)16-3-5-17(6-4-16)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)=142.655 kcal/mol

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

Topological Properties
Globularity: 0.0438842	Sterimol/B1: 2.517	Sterimol/B2: 3.24109	Sterimol/B3: 4.09922
Sterimol/B4: 6.96801	Sterimol/L: 19.6101

Surface and Volume Properties
Accessible surface: 654.066	Positive charged surface: 440.446	Negative charged surface: 213.62	Volume: 358
Hydrophobic surface: 509.603	Hydrophilic surface: 144.463

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

MMs00397169
ASINEX-ZINC04893981