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MMsINC code: MMs00723110

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(NC1CCCCC1)c1cc(nc2c1cccc2)NCc1cccnc1

InChI:

InChI=1/C22H24N4O/c27-22(25-17-8-2-1-3-9-17)19-13-21(24-15-16-7-6-12-23-14-16)26-20-11-5-4-10-18(19)20/h4-7,10-14,17H,1-3,8-9,15H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6988 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.20817	SlogP: 4.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0557388	Sterimol/B1: 2.96893	Sterimol/B2: 3.28719	Sterimol/B3: 3.93385
Sterimol/B4: 10.5476	Sterimol/L: 16.9245

Surface and Volume Properties
Accessible surface: 658.51	Positive charged surface: 456.16	Negative charged surface: 196.815	Volume: 359.625
Hydrophobic surface: 564.194	Hydrophilic surface: 94.316

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: no related molecules available.