MMsINC Database Search


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MMsINC code: MMs00338836

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C22H24N4O/c1-15-3-8-20-19(13-15)21-14-16(2)24-26(21)22(23-20)17-4-6-18(7-5-17)25-9-11-27-12-10-25/h3-8,13-14,22-23H,9-12H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.47 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.71024	SlogP: 4.07144	Reactive groups: 0

Topological Properties
Globularity: 0.153052	Sterimol/B1: 2.29565	Sterimol/B2: 2.32123	Sterimol/B3: 6.07057
Sterimol/B4: 10.2347	Sterimol/L: 14.7636

Surface and Volume Properties
Accessible surface: 630.283	Positive charged surface: 439.893	Negative charged surface: 190.39	Volume: 360.375
Hydrophobic surface: 561.456	Hydrophilic surface: 68.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.