MMsINC Database Search


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MMsINC code: MMs01560427

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

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

InChI:

InChI=1/C20H20N4O3/c1-3-23(4-2)18-9-5-15(6-10-18)13-16(14-21)20(25)22-17-7-11-19(12-8-17)24(26)27/h5-13H,3-4H2,1-2H3,(H,22,25)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.976 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.61971	SlogP: 3.98668	Reactive groups: 0

Topological Properties
Globularity: 0.0201901	Sterimol/B1: 2.15027	Sterimol/B2: 2.62631	Sterimol/B3: 3.43782
Sterimol/B4: 6.72196	Sterimol/L: 20.4704

Surface and Volume Properties
Accessible surface: 641.832	Positive charged surface: 339.814	Negative charged surface: 302.017	Volume: 348
Hydrophobic surface: 407.848	Hydrophilic surface: 233.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.