MMsINC Database Search


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MMsINC code: MMs00496956

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C(NCCc1c2c([nH]c1C)cccc2)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2504 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.91437	SlogP: 3.66541	Reactive groups: 0

Topological Properties
Globularity: 0.0616867	Sterimol/B1: 2.4951	Sterimol/B2: 4.65104	Sterimol/B3: 5.68085
Sterimol/B4: 5.71093	Sterimol/L: 18.3863

Surface and Volume Properties
Accessible surface: 600.621	Positive charged surface: 322.11	Negative charged surface: 274.551	Volume: 322.625
Hydrophobic surface: 455.81	Hydrophilic surface: 144.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.