MMsINC Database Search


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MMsINC code: MMs00573229

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

O1c2cc(N3C(=O)C(N4CCN(CC4)c4ncccc4)CC3=O)ccc2OC1

InChI:

InChI=1/C20H20N4O4/c25-19-12-15(22-7-9-23(10-8-22)18-3-1-2-6-21-18)20(26)24(19)14-4-5-16-17(11-14)28-13-27-16/h1-6,11,15H,7-10,12-13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.36 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -2.67575	SlogP: 1.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0596534	Sterimol/B1: 3.11196	Sterimol/B2: 4.19244	Sterimol/B3: 4.41702
Sterimol/B4: 5.8956	Sterimol/L: 18.5467

Surface and Volume Properties
Accessible surface: 626.379	Positive charged surface: 432.178	Negative charged surface: 194.201	Volume: 344
Hydrophobic surface: 479.831	Hydrophilic surface: 146.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.