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MMsINC code: MMs01911377

Type: Neutral
Formula: C₂₂H₂₈N₄

SMILES:

n1c2c(n(CCN3CCCCC3)c1NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H28N4/c1-18-9-11-19(12-10-18)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3342 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -4.99065	SlogP: 4.97552	Reactive groups: 0

Topological Properties
Globularity: 0.0828188	Sterimol/B1: 3.43125	Sterimol/B2: 3.74944	Sterimol/B3: 7.1571
Sterimol/B4: 7.36987	Sterimol/L: 16.7165

Surface and Volume Properties
Accessible surface: 671.065	Positive charged surface: 468.829	Negative charged surface: 202.235	Volume: 370
Hydrophobic surface: 633.19	Hydrophilic surface: 37.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01911379
IBS-ZINC04997707