MMsINC Database Search


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MMsINC code: MMs00156841

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC)c1ccc(Nc2nc(nc(c2)C)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H24N4O2/c1-4-26-18-10-6-16(7-11-18)23-20-14-15(3)22-21(25-20)24-17-8-12-19(13-9-17)27-5-2/h6-14H,4-5H2,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8106 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -5.50995	SlogP: 5.06962	Reactive groups: 0

Topological Properties
Globularity: 0.0226164	Sterimol/B1: 2.37938	Sterimol/B2: 2.81403	Sterimol/B3: 3.37696
Sterimol/B4: 8.98577	Sterimol/L: 21.4793

Surface and Volume Properties
Accessible surface: 690.744	Positive charged surface: 468.993	Negative charged surface: 221.751	Volume: 366.625
Hydrophobic surface: 567.114	Hydrophilic surface: 123.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.