MMsINC Database Search


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MMsINC code: MMs03852688

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=C/1\NC(=NC\1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-2-3-13-24-17-11-9-15(10-12-17)14-18-20(23)22-19(21-18)16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3,(H,21,22,23)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9467 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.59578	SlogP: 3.783	Reactive groups: 0

Topological Properties
Globularity: 0.013304	Sterimol/B1: 2.77815	Sterimol/B2: 2.81759	Sterimol/B3: 3.1195
Sterimol/B4: 6.821	Sterimol/L: 20.8435

Surface and Volume Properties
Accessible surface: 617.226	Positive charged surface: 387.151	Negative charged surface: 230.075	Volume: 322.125
Hydrophobic surface: 511.64	Hydrophilic surface: 105.586

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.