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MMsINC code: MMs01275150

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H22N4O/c26-21(23-19-9-8-17-5-1-2-6-18(17)15-19)16-24-11-13-25(14-12-24)20-7-3-4-10-22-20/h1-10,15H,11-14,16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.867 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.28645	SlogP: 2.9955	Reactive groups: 0

Topological Properties
Globularity: 0.0419068	Sterimol/B1: 2.72899	Sterimol/B2: 3.43685	Sterimol/B3: 3.58946
Sterimol/B4: 6.08958	Sterimol/L: 20.064

Surface and Volume Properties
Accessible surface: 633.743	Positive charged surface: 432.543	Negative charged surface: 189.718	Volume: 343
Hydrophobic surface: 573.87	Hydrophilic surface: 59.873

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

MMs01275151
ENAMINE-ZINC02650649