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ENAMINE-ZINC03384292

MMsINC code: MMs01409215

Type: Tautomer
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1cc2nc(nc(O)c2cc1)CN(CC(O)COc1ccccc1)CCC

InChI:

InChI=1/C21H24ClN3O3/c1-2-10-25(12-16(26)14-28-17-6-4-3-5-7-17)13-20-23-19-11-15(22)8-9-18(19)21(27)24-20/h3-9,11,16,26H,2,10,12-14H2,1H3,(H,23,24,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.632 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.69245	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0484558	Sterimol/B1: 2.41577	Sterimol/B2: 3.26399	Sterimol/B3: 4.36002
Sterimol/B4: 10.4909	Sterimol/L: 20.2622

Surface and Volume Properties
Accessible surface: 692.535	Positive charged surface: 405.81	Negative charged surface: 281.881	Volume: 376.25
Hydrophobic surface: 535.719	Hydrophilic surface: 156.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01409214
ENAMINE-ZINC03384292