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MMsINC code: MMs01066874

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C22H24N4O/c27-22(21-15-20(24-25-21)18-9-5-2-6-10-18)23-19-11-13-26(14-12-19)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16H2,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.663 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.73332	SlogP: 3.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0480544	Sterimol/B1: 2.61839	Sterimol/B2: 3.0695	Sterimol/B3: 4.61913
Sterimol/B4: 6.99585	Sterimol/L: 20.8187

Surface and Volume Properties
Accessible surface: 663.079	Positive charged surface: 413.682	Negative charged surface: 249.397	Volume: 364.75
Hydrophobic surface: 554.398	Hydrophilic surface: 108.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01066875
CHEMDIV-ZINC06943060