MMsINC Database Search


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MMsINC code: MMs01203246

Type: Neutral
Formula: C₂₂H₂₆N₆O

SMILES:

O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)c1nn(C)c(c1)C

InChI:

InChI=1/C22H26N6O/c1-15-11-18(27(4)24-15)14-28(22(29)21-12-16(2)26(3)25-21)10-9-17-13-23-20-8-6-5-7-19(17)20/h5-8,11-13,23H,9-10,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4599 kcal/mol

Physical Properties
Molecular Weight: 390.491 g/mol	logS: -2.90491	SlogP: 4.12161	Reactive groups: 0

Topological Properties
Globularity: 0.0937825	Sterimol/B1: 2.55712	Sterimol/B2: 4.97243	Sterimol/B3: 5.16415
Sterimol/B4: 9.41688	Sterimol/L: 16.0177

Surface and Volume Properties
Accessible surface: 652.429	Positive charged surface: 434.775	Negative charged surface: 213.355	Volume: 390.25
Hydrophobic surface: 543.536	Hydrophilic surface: 108.893

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.