MMsINC Database Search


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MMsINC code: MMs02816081

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1c2c(ncnc2N)n(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18N4O2/c1-25-15-7-3-13(4-8-15)17-11-24(14-5-9-16(26-2)10-6-14)20-18(17)19(21)22-12-23-20/h3-12H,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.718 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.09185	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0387625	Sterimol/B1: 2.76706	Sterimol/B2: 3.18094	Sterimol/B3: 3.86054
Sterimol/B4: 7.47696	Sterimol/L: 19.5621

Surface and Volume Properties
Accessible surface: 599.171	Positive charged surface: 422.373	Negative charged surface: 172.185	Volume: 328.875
Hydrophobic surface: 463.401	Hydrophilic surface: 135.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.