MMsINC Database Search


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MMsINC code: MMs01129682

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

ClC=1C=Cc2n(C=1)c(NCC(OCC)=O)c(n2)-c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H18ClN3O4/c1-3-26-16(24)9-20-18-17(11-4-6-13(23)14(8-11)25-2)21-15-7-5-12(19)10-22(15)18/h4-8,10,20,23H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.098 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.37326	SlogP: 3.4122	Reactive groups: 1

Topological Properties
Globularity: 0.0478692	Sterimol/B1: 2.99507	Sterimol/B2: 3.60182	Sterimol/B3: 4.01473
Sterimol/B4: 9.44918	Sterimol/L: 17.0115

Surface and Volume Properties
Accessible surface: 634.241	Positive charged surface: 382.74	Negative charged surface: 251.5	Volume: 333
Hydrophobic surface: 489.455	Hydrophilic surface: 144.786

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.