MMsINC Database Search


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MMsINC code: MMs00513978

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C(NCCc1c2c([nH]c1C)c(ccc2)C)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5727 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.07484	SlogP: 3.97383	Reactive groups: 0

Topological Properties
Globularity: 0.0539521	Sterimol/B1: 4.13773	Sterimol/B2: 4.58454	Sterimol/B3: 4.98155
Sterimol/B4: 5.40323	Sterimol/L: 18.971

Surface and Volume Properties
Accessible surface: 625.928	Positive charged surface: 343.026	Negative charged surface: 278.965	Volume: 338.5
Hydrophobic surface: 490.075	Hydrophilic surface: 135.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.