MMsINC Database Search


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MMsINC code: MMs01563409

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2)ccc1

InChI:

InChI=1/C20H21N3O4/c1-14(24)15-6-5-7-17(12-15)21-20(25)16-8-9-18(19(13-16)23(26)27)22-10-3-2-4-11-22/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.713 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.13893	SlogP: 4.04	Reactive groups: 0

Topological Properties
Globularity: 0.0350881	Sterimol/B1: 3.38865	Sterimol/B2: 4.01965	Sterimol/B3: 4.09094
Sterimol/B4: 5.89817	Sterimol/L: 19.2267

Surface and Volume Properties
Accessible surface: 618.52	Positive charged surface: 363.171	Negative charged surface: 255.349	Volume: 343.5
Hydrophobic surface: 467.482	Hydrophilic surface: 151.038

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