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MMsINC code: MMs02082086

Type: Neutral
Formula: C₁₈H₂₁N₇O₂

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2n(nnc12)CC

InChI:

InChI=1/C18H21N7O2/c1-2-25-18-16(21-22-25)17(19-11-20-18)24-7-5-23(6-8-24)10-13-3-4-14-15(9-13)27-12-26-14/h3-4,9,11H,2,5-8,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.741 kcal/mol

Physical Properties
Molecular Weight: 367.413 g/mol	logS: -3.05364	SlogP: 1.8249	Reactive groups: 0

Topological Properties
Globularity: 0.063815	Sterimol/B1: 3.16078	Sterimol/B2: 3.29768	Sterimol/B3: 4.39999
Sterimol/B4: 6.17932	Sterimol/L: 19.5469

Surface and Volume Properties
Accessible surface: 622.798	Positive charged surface: 469.538	Negative charged surface: 153.26	Volume: 337.625
Hydrophobic surface: 425.476	Hydrophilic surface: 197.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules

MMs02082087
IFLAB-ZINC05250450