MMsINC Database Search


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MMsINC code: MMs00498099

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1C(Nc2c(cccc2)C1(C)C)c1n(ccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H19N3O3/c1-20(2)16-6-3-4-7-17(16)21-19(26-20)18-8-5-13-22(18)14-9-11-15(12-10-14)23(24)25/h3-13,19,21H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.011 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.85367	SlogP: 5.1685	Reactive groups: 0

Topological Properties
Globularity: 0.115633	Sterimol/B1: 2.11551	Sterimol/B2: 4.879	Sterimol/B3: 6.15164
Sterimol/B4: 6.59696	Sterimol/L: 13.5653

Surface and Volume Properties
Accessible surface: 564.348	Positive charged surface: 277.334	Negative charged surface: 287.014	Volume: 327.875
Hydrophobic surface: 421.811	Hydrophilic surface: 142.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.