MMsINC Database Search


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MMsINC code: MMs01436338

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(NCCC(=O)NCc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N3O4/c1-13-2-4-14(5-3-13)12-20-17(22)10-11-19-18(23)15-6-8-16(9-7-15)21(24)25/h2-9H,10-12H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6213 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.61755	SlogP: 2.60592	Reactive groups: 0

Topological Properties
Globularity: 0.0221452	Sterimol/B1: 3.15055	Sterimol/B2: 3.61763	Sterimol/B3: 3.61819
Sterimol/B4: 6.17698	Sterimol/L: 22.018

Surface and Volume Properties
Accessible surface: 638.343	Positive charged surface: 345.497	Negative charged surface: 292.846	Volume: 320.625
Hydrophobic surface: 458.718	Hydrophilic surface: 179.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.