MMsINC Database Search


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MMsINC code: MMs02993528

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCC=C)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.451 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.4624	SlogP: 3.0404	Reactive groups: 0

Topological Properties
Globularity: 0.0589522	Sterimol/B1: 2.6639	Sterimol/B2: 3.93611	Sterimol/B3: 6.3679
Sterimol/B4: 6.57098	Sterimol/L: 16.5527

Surface and Volume Properties
Accessible surface: 614.021	Positive charged surface: 354.967	Negative charged surface: 259.054	Volume: 334.125
Hydrophobic surface: 482.433	Hydrophilic surface: 131.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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.