MMsINC Database Search


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MMsINC code: MMs02772448

Type: Neutral
Formula: C₂₄H₁₉N₃O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C)c1ccccc1\C=C(/C#N)\c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C24H19N3O4/c1-17-6-10-21(11-7-17)26-24(28)16-31-23-5-3-2-4-19(23)14-20(15-25)18-8-12-22(13-9-18)27(29)30/h2-14H,16H2,1H3,(H,26,28)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.428 kcal/mol

Physical Properties
Molecular Weight: 413.433 g/mol	logS: -7.33008	SlogP: 4.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0423278	Sterimol/B1: 3.48687	Sterimol/B2: 3.90168	Sterimol/B3: 4.87691
Sterimol/B4: 10.3166	Sterimol/L: 16.8786

Surface and Volume Properties
Accessible surface: 718.183	Positive charged surface: 368.35	Negative charged surface: 349.833	Volume: 386
Hydrophobic surface: 532.811	Hydrophilic surface: 185.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.