MMsINC Database Search


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MMsINC code: MMs02615645

Type: Neutral
Formula: C₂₁H₂₈N₄O₆

SMILES:

O(c1cccnc1\C=N/OC(C(C)C)C(OC(C)(C)C)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C21H28N4O6/c1-13(2)18(19(26)30-21(3,4)5)31-23-12-14-15(9-8-10-22-14)29-20-24-16(27-6)11-17(25-20)28-7/h8-13,18H,1-7H3/b23-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.98 kcal/mol

Physical Properties
Molecular Weight: 432.477 g/mol	logS: -4.64446	SlogP: 3.3979	Reactive groups: 0

Topological Properties
Globularity: 0.138344	Sterimol/B1: 2.45774	Sterimol/B2: 3.67873	Sterimol/B3: 6.48427
Sterimol/B4: 9.60627	Sterimol/L: 18.6793

Surface and Volume Properties
Accessible surface: 731.995	Positive charged surface: 549.563	Negative charged surface: 182.433	Volume: 413.5
Hydrophobic surface: 558.519	Hydrophilic surface: 173.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.