MMsINC Database Search


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MMsINC code: MMs01198788

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C(NC(C)C)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-13(2)22-20(24)11-17(14-6-5-7-15(10-14)23(25)26)18-12-21-19-9-4-3-8-16(18)19/h3-10,12-13,17,21H,11H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5297 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.85141	SlogP: 4.1227	Reactive groups: 0

Topological Properties
Globularity: 0.17778	Sterimol/B1: 2.30903	Sterimol/B2: 4.46937	Sterimol/B3: 4.48016
Sterimol/B4: 10.1488	Sterimol/L: 15.5524

Surface and Volume Properties
Accessible surface: 610.808	Positive charged surface: 338.408	Negative charged surface: 267.494	Volume: 334.125
Hydrophobic surface: 416.931	Hydrophilic surface: 193.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.