MMsINC Database Search


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MMsINC code: MMs01438939

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(CC(=O)N1c2c(NC(=O)C1(C)C)cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C20H18N4O3/c1-20(2)19(26)23-15-9-5-6-10-16(15)24(20)17(25)11-27-18-13-7-3-4-8-14(13)21-12-22-18/h3-10,12H,11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.153 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.39185	SlogP: 2.7725	Reactive groups: 0

Topological Properties
Globularity: 0.0356838	Sterimol/B1: 2.07342	Sterimol/B2: 3.10741	Sterimol/B3: 4.49313
Sterimol/B4: 7.23562	Sterimol/L: 16.8579

Surface and Volume Properties
Accessible surface: 584.553	Positive charged surface: 348.063	Negative charged surface: 230.986	Volume: 329
Hydrophobic surface: 403.403	Hydrophilic surface: 181.15

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.