MMsINC Database Search


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MMsINC code: MMs00176049

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

o1nc(nc1-c1cc(OCC)c(OCC)c(OCC)c1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C22H27N3O5/c1-6-26-17-12-15(13-18(27-7-2)19(17)28-8-3)21-24-20(25-30-21)16-11-10-14(5)23-22(16)29-9-4/h10-13H,6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.335 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -6.91444	SlogP: 4.70182	Reactive groups: 0

Topological Properties
Globularity: 0.0153885	Sterimol/B1: 2.42388	Sterimol/B2: 2.46276	Sterimol/B3: 3.32617
Sterimol/B4: 11.8475	Sterimol/L: 19.2799

Surface and Volume Properties
Accessible surface: 764.939	Positive charged surface: 553.151	Negative charged surface: 211.788	Volume: 402.375
Hydrophobic surface: 608.177	Hydrophilic surface: 156.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.