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MMsINC code: MMs03287797

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCCN(CC)CC

InChI:

InChI=1/C20H22N4O/c1-3-23(4-2)12-11-21-15-9-10-16-19-18(15)20(25)14-7-5-6-8-17(14)24(19)13-22-16/h5-10,13,21H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2937 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.29853	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0384004	Sterimol/B1: 2.62481	Sterimol/B2: 4.51489	Sterimol/B3: 4.76627
Sterimol/B4: 6.38966	Sterimol/L: 17.2626

Surface and Volume Properties
Accessible surface: 596.278	Positive charged surface: 397.194	Negative charged surface: 199.085	Volume: 332.5
Hydrophobic surface: 485.443	Hydrophilic surface: 110.835

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

MMs03287799
PUBCHEM-ZINC05499395