MMsINC Database Search


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MMsINC code: MMs01957081

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.935 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -6.20116	SlogP: 4.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0288109	Sterimol/B1: 2.02174	Sterimol/B2: 3.12665	Sterimol/B3: 3.46933
Sterimol/B4: 11.5699	Sterimol/L: 17.9358

Surface and Volume Properties
Accessible surface: 638.939	Positive charged surface: 406.358	Negative charged surface: 221.488	Volume: 344.75
Hydrophobic surface: 512.371	Hydrophilic surface: 126.568

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.