MMsINC Database Search


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MMsINC code: MMs01868403

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc2c3ncnc(NCc4ccc(OC)cc4)c3[nH]c2cc1OC

InChI:

InChI=1/C20H20N4O3/c1-25-13-6-4-12(5-7-13)10-21-20-19-18(22-11-23-20)14-8-16(26-2)17(27-3)9-15(14)24-19/h4-9,11,24H,10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0676 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.41988	SlogP: 4.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0312247	Sterimol/B1: 2.68989	Sterimol/B2: 4.31569	Sterimol/B3: 4.72103
Sterimol/B4: 8.25567	Sterimol/L: 19.9183

Surface and Volume Properties
Accessible surface: 656.401	Positive charged surface: 500.032	Negative charged surface: 151.185	Volume: 344
Hydrophobic surface: 524.411	Hydrophilic surface: 131.99

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.