MMsINC Database Search


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MMsINC code: MMs00993323

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc(NC(=O)N2CCC(N3c4c(NC3=O)cccc4)=CC2)ccc1

InChI:

InChI=1/C20H20N4O3/c1-27-16-6-4-5-14(13-16)21-19(25)23-11-9-15(10-12-23)24-18-8-3-2-7-17(18)22-20(24)26/h2-9,13H,10-12H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2818 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -3.88473	SlogP: 3.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0590237	Sterimol/B1: 2.46541	Sterimol/B2: 3.93496	Sterimol/B3: 4.57436
Sterimol/B4: 6.21877	Sterimol/L: 19.6071

Surface and Volume Properties
Accessible surface: 623.069	Positive charged surface: 421.089	Negative charged surface: 201.98	Volume: 341.125
Hydrophobic surface: 489.7	Hydrophilic surface: 133.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.