MMsINC Database Search


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MMsINC code: MMs02855602

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O(CCOC)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9142 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -2.73921	SlogP: 1.27417	Reactive groups: 0

Topological Properties
Globularity: 0.104125	Sterimol/B1: 2.81737	Sterimol/B2: 4.97155	Sterimol/B3: 5.45829
Sterimol/B4: 6.78163	Sterimol/L: 16.9996

Surface and Volume Properties
Accessible surface: 604.408	Positive charged surface: 524.664	Negative charged surface: 79.7443	Volume: 319
Hydrophobic surface: 425.44	Hydrophilic surface: 178.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.