MMsINC Database Search


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MMsINC code: MMs00496957

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0843 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.22782	SlogP: 3.66541	Reactive groups: 0

Topological Properties
Globularity: 0.0640137	Sterimol/B1: 1.98744	Sterimol/B2: 3.98978	Sterimol/B3: 4.74421
Sterimol/B4: 9.37403	Sterimol/L: 18.1465

Surface and Volume Properties
Accessible surface: 608.811	Positive charged surface: 319.816	Negative charged surface: 284.497	Volume: 321.625
Hydrophobic surface: 453.846	Hydrophilic surface: 154.965

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.