MMsINC Database Search


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MMsINC code: MMs02611727

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1n(cc2)Cc1ccc(cc1)C)N1CCOCC1

InChI:

InChI=1/C22H27N5O2/c1-17-2-4-18(5-3-17)16-27-7-6-19-20(27)21(25-8-12-28-13-9-25)24-22(23-19)26-10-14-29-15-11-26/h2-7H,8-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.814 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -4.03305	SlogP: 2.72762	Reactive groups: 0

Topological Properties
Globularity: 0.211128	Sterimol/B1: 2.3364	Sterimol/B2: 4.58088	Sterimol/B3: 6.94515
Sterimol/B4: 7.13921	Sterimol/L: 16.1917

Surface and Volume Properties
Accessible surface: 640.602	Positive charged surface: 490.213	Negative charged surface: 150.389	Volume: 384.875
Hydrophobic surface: 541.382	Hydrophilic surface: 99.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.