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MMsINC code: MMs03079560

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1=Nc2c(C1)cc(cc2)C(N)=N

InChI:

InChI=1/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H3,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.898 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.31538	SlogP: 3.08051	Reactive groups: 0

Topological Properties
Globularity: 0.034452	Sterimol/B1: 2.50095	Sterimol/B2: 3.03507	Sterimol/B3: 3.55033
Sterimol/B4: 9.01082	Sterimol/L: 18.4227

Surface and Volume Properties
Accessible surface: 644.428	Positive charged surface: 435.468	Negative charged surface: 208.96	Volume: 357.125
Hydrophobic surface: 486.159	Hydrophilic surface: 158.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03079561
PUBCHEM-ZINC03870398