MMsINC Database Search


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MMsINC code: MMs03809066

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1nccnc1NC1CC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C20H22N6O/c27-20(17-13-14-3-1-2-4-16(14)24-17)26-11-9-25(10-12-26)19-18(21-7-8-22-19)23-15-5-6-15/h1-4,7-8,13,15,24H,5-6,9-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.411 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -2.19351	SlogP: 2.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0993026	Sterimol/B1: 3.16865	Sterimol/B2: 4.53484	Sterimol/B3: 5.32539
Sterimol/B4: 5.94317	Sterimol/L: 17.8718

Surface and Volume Properties
Accessible surface: 644.899	Positive charged surface: 456.252	Negative charged surface: 183.246	Volume: 350.5
Hydrophobic surface: 519.185	Hydrophilic surface: 125.714

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.