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MMsINC code: MMs02033194

Type: Neutral
Formula: C₂₀H₂₇N₇O

SMILES:

O1CCN(CC1)CCNc1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C

InChI:

InChI=1/C20H27N7O/c1-14-4-5-17(15(2)12-14)23-18-16-13-22-26(3)19(16)25-20(24-18)21-6-7-27-8-10-28-11-9-27/h4-5,12-13H,6-11H2,1-3H3,(H2,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5687 kcal/mol

Physical Properties
Molecular Weight: 381.484 g/mol	logS: -4.38251	SlogP: 2.82704	Reactive groups: 0

Topological Properties
Globularity: 0.048411	Sterimol/B1: 2.54111	Sterimol/B2: 2.80867	Sterimol/B3: 3.60732
Sterimol/B4: 10.6537	Sterimol/L: 16.0677

Surface and Volume Properties
Accessible surface: 652.665	Positive charged surface: 515.688	Negative charged surface: 131.42	Volume: 376.75
Hydrophobic surface: 558.508	Hydrophilic surface: 94.157

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

MMs02033195
IFLAB-ZINC04272735