MMsINC Database Search


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MMsINC code: MMs00362627

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(CCC)c1cc(O)c(cc1)\C=N\Nc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C20H20N4O2/c1-2-10-26-18-9-8-16(19(25)11-18)14-23-24-20-21-12-17(13-22-20)15-6-4-3-5-7-15/h3-9,11-14,25H,2,10H2,1H3,(H,21,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.866 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.1553	SlogP: 4.084	Reactive groups: 0

Topological Properties
Globularity: 0.00325369	Sterimol/B1: 2.38338	Sterimol/B2: 2.38667	Sterimol/B3: 4.21135
Sterimol/B4: 5.19291	Sterimol/L: 22.9406

Surface and Volume Properties
Accessible surface: 654.144	Positive charged surface: 434.182	Negative charged surface: 208.892	Volume: 342.25
Hydrophobic surface: 515.236	Hydrophilic surface: 138.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.