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MMsINC code: MMs01687197

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O(C)c1ccccc1CN(Cc1nc(nc(n1)N)Nc1ccccc1C)C

InChI:

InChI=1/C20H24N6O/c1-14-8-4-6-10-16(14)22-20-24-18(23-19(21)25-20)13-26(2)12-15-9-5-7-11-17(15)27-3/h4-11H,12-13H2,1-3H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4497 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -4.6769	SlogP: 3.67922	Reactive groups: 0

Topological Properties
Globularity: 0.0681241	Sterimol/B1: 2.67101	Sterimol/B2: 3.39544	Sterimol/B3: 4.66134
Sterimol/B4: 8.53512	Sterimol/L: 17.8094

Surface and Volume Properties
Accessible surface: 658.453	Positive charged surface: 465.95	Negative charged surface: 192.503	Volume: 360.25
Hydrophobic surface: 518.336	Hydrophilic surface: 140.117

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

MMs01687198
ENAMINE-ZINC06623550