MMsINC Database Search


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MMsINC code: MMs01580109

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)Nc1c(n(nc1C)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.365 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -3.91243	SlogP: 2.98806	Reactive groups: 0

Topological Properties
Globularity: 0.0573094	Sterimol/B1: 2.60802	Sterimol/B2: 4.02606	Sterimol/B3: 4.52859
Sterimol/B4: 7.43337	Sterimol/L: 21.1152

Surface and Volume Properties
Accessible surface: 661.635	Positive charged surface: 404.049	Negative charged surface: 257.586	Volume: 351
Hydrophobic surface: 544.016	Hydrophilic surface: 117.619

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.