MMsINC Database Search


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MMsINC code: MMs00531691

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1ccc(N2CCn3c(nc4cc(NC(OCC)=O)ccc34)C2)cc1

InChI:

InChI=1/C20H22N4O3/c1-3-27-20(25)21-14-4-9-18-17(12-14)22-19-13-23(10-11-24(18)19)15-5-7-16(26-2)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.406 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.03106	SlogP: 4.1663	Reactive groups: 0

Topological Properties
Globularity: 0.0122808	Sterimol/B1: 2.76551	Sterimol/B2: 3.08068	Sterimol/B3: 3.25086
Sterimol/B4: 6.36423	Sterimol/L: 22.6838

Surface and Volume Properties
Accessible surface: 651.111	Positive charged surface: 461.985	Negative charged surface: 189.126	Volume: 347.5
Hydrophobic surface: 518.248	Hydrophilic surface: 132.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.