MMsINC Database Search


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MMsINC code: MMs03077167

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O(C)c1cc(N(Cc2cnc3nc(nc(N)c3c2C)N)C)ccc1OC

InChI:

InChI=1/C18H22N6O2/c1-10-11(8-21-17-15(10)16(19)22-18(20)23-17)9-24(2)12-5-6-13(25-3)14(7-12)26-4/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.698 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -4.73809	SlogP: 2.41762	Reactive groups: 0

Topological Properties
Globularity: 0.156739	Sterimol/B1: 2.10587	Sterimol/B2: 4.08973	Sterimol/B3: 6.72139
Sterimol/B4: 6.99456	Sterimol/L: 16.2934

Surface and Volume Properties
Accessible surface: 602.28	Positive charged surface: 476.682	Negative charged surface: 120.038	Volume: 332.875
Hydrophobic surface: 388.201	Hydrophilic surface: 214.079

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.