MMsINC Database Search


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MMsINC code: MMs03129555

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

Oc1ccc(NCc2cc(ccc2)CNc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H19N3O3/c24-20-10-6-18(7-11-20)22-14-16-3-1-2-15(12-16)13-21-17-4-8-19(9-5-17)23(25)26/h1-12,21-22,24H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8739 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.94188	SlogP: 5.0574	Reactive groups: 0

Topological Properties
Globularity: 0.0560114	Sterimol/B1: 2.35013	Sterimol/B2: 2.39102	Sterimol/B3: 4.65033
Sterimol/B4: 8.48373	Sterimol/L: 19.9527

Surface and Volume Properties
Accessible surface: 640.683	Positive charged surface: 345.411	Negative charged surface: 295.272	Volume: 334.125
Hydrophobic surface: 471.376	Hydrophilic surface: 169.307

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.