MMsINC Database Search


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MMsINC code: MMs02119737

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCc3nc(ncc3C2)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18N4O2/c1-14-2-4-15(5-3-14)20-21-12-16-13-23(11-10-19(16)22-20)17-6-8-18(9-7-17)24(25)26/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.598 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.26965	SlogP: 4.18929	Reactive groups: 0

Topological Properties
Globularity: 0.0129569	Sterimol/B1: 2.81074	Sterimol/B2: 2.8367	Sterimol/B3: 3.85686
Sterimol/B4: 4.48102	Sterimol/L: 20.5821

Surface and Volume Properties
Accessible surface: 606.931	Positive charged surface: 343.167	Negative charged surface: 258.453	Volume: 325.375
Hydrophobic surface: 495.086	Hydrophilic surface: 111.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.