MMsINC Database Search


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MMsINC code: MMs00518587

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O=C1N(CCc2c3c([nH]c2C)c(ccc3)CC)C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C21H19N3O4/c1-3-13-5-4-6-16-15(12(2)22-19(13)16)9-10-23-20(25)17-8-7-14(24(27)28)11-18(17)21(23)26/h4-8,11,22H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4472 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.83331	SlogP: 3.78556	Reactive groups: 0

Topological Properties
Globularity: 0.0244509	Sterimol/B1: 2.05616	Sterimol/B2: 4.34583	Sterimol/B3: 4.84981
Sterimol/B4: 5.59193	Sterimol/L: 19.7718

Surface and Volume Properties
Accessible surface: 616.405	Positive charged surface: 326.898	Negative charged surface: 285.792	Volume: 350.125
Hydrophobic surface: 425.913	Hydrophilic surface: 190.492

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.