MMsINC Database Search


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MMsINC code: MMs00739572

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O=C(N\C(=C/c1ccc([N+](=O)[O-])cc1)\C(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O4/c1-3-12-21-20(25)18(13-15-6-10-17(11-7-15)23(26)27)22-19(24)16-8-4-14(2)5-9-16/h3-11,13H,1,12H2,2H3,(H,21,25)(H,22,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.824 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.80323	SlogP: 2.97632	Reactive groups: 0

Topological Properties
Globularity: 0.0440436	Sterimol/B1: 3.41136	Sterimol/B2: 3.61475	Sterimol/B3: 4.05636
Sterimol/B4: 6.2875	Sterimol/L: 18.8788

Surface and Volume Properties
Accessible surface: 639.339	Positive charged surface: 328.569	Negative charged surface: 310.769	Volume: 343.375
Hydrophobic surface: 446.827	Hydrophilic surface: 192.512

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.