MMsINC Database Search


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MMsINC code: MMs00779214

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C20H23N3O3/c1-15-6-9-17(10-7-15)21-20(24)16-8-11-18(19(14-16)23(25)26)22-12-4-2-3-5-13-22/h6-11,14H,2-5,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.333 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.50235	SlogP: 4.53592	Reactive groups: 0

Topological Properties
Globularity: 0.040443	Sterimol/B1: 3.83723	Sterimol/B2: 3.96518	Sterimol/B3: 4.05619
Sterimol/B4: 5.43168	Sterimol/L: 19.2995

Surface and Volume Properties
Accessible surface: 609.36	Positive charged surface: 374.374	Negative charged surface: 234.986	Volume: 341.625
Hydrophobic surface: 504.079	Hydrophilic surface: 105.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.