MMsINC Database Search


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MMsINC code: MMs02033237

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O(C)c1ccc(Nc2nc(N3CCCCC3)c3c(n2)n(nc3)C)cc1

InChI:

InChI=1/C18H22N6O/c1-23-16-15(12-19-23)17(24-10-4-3-5-11-24)22-18(21-16)20-13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.182 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -4.49423	SlogP: 3.465	Reactive groups: 0

Topological Properties
Globularity: 0.0391056	Sterimol/B1: 2.21684	Sterimol/B2: 2.40582	Sterimol/B3: 4.00853
Sterimol/B4: 8.40666	Sterimol/L: 17.9431

Surface and Volume Properties
Accessible surface: 601.953	Positive charged surface: 479.145	Negative charged surface: 118.06	Volume: 328
Hydrophobic surface: 514.806	Hydrophilic surface: 87.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.