MMsINC Database Search


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MMsINC code: MMs00946109

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2n3c(nc2-c2ncccc2)C=C(C=C3)C)cc1

InChI:

InChI=1/C20H18N4O/c1-14-10-12-24-18(13-14)23-19(17-5-3-4-11-21-17)20(24)22-15-6-8-16(25-2)9-7-15/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.058 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.03392	SlogP: 4.5849	Reactive groups: 0

Topological Properties
Globularity: 0.136031	Sterimol/B1: 2.31185	Sterimol/B2: 3.48544	Sterimol/B3: 4.49488
Sterimol/B4: 12.4205	Sterimol/L: 13.8609

Surface and Volume Properties
Accessible surface: 600.69	Positive charged surface: 399.411	Negative charged surface: 201.279	Volume: 326.375
Hydrophobic surface: 554.527	Hydrophilic surface: 46.163

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.