MMsINC Database Search


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MMsINC code: MMs03257324

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

OCCN(C(=O)Cn1c2c(c3nc4c(nc13)cccc4)cccc2)CCO

InChI:

InChI=1/C20H20N4O3/c25-11-9-23(10-12-26)18(27)13-24-17-8-4-1-5-14(17)19-20(24)22-16-7-3-2-6-15(16)21-19/h1-8,25-26H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.346 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.05459	SlogP: 1.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0913295	Sterimol/B1: 2.45607	Sterimol/B2: 3.42657	Sterimol/B3: 4.55519
Sterimol/B4: 10.5376	Sterimol/L: 15.4687

Surface and Volume Properties
Accessible surface: 625.821	Positive charged surface: 416.662	Negative charged surface: 203.315	Volume: 343.5
Hydrophobic surface: 481.908	Hydrophilic surface: 143.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.