MMsINC Database Search


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MMsINC code: MMs02486782

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(N(CCO)CCO)c2cc1

InChI:

InChI=1/C18H19ClN2O3/c1-24-13-3-5-16-15(11-13)18(21(6-8-22)7-9-23)14-4-2-12(19)10-17(14)20-16/h2-5,10-11,22-23H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.731 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.1271	SlogP: 2.841	Reactive groups: 0

Topological Properties
Globularity: 0.251721	Sterimol/B1: 4.7311	Sterimol/B2: 4.85393	Sterimol/B3: 4.86839
Sterimol/B4: 5.27637	Sterimol/L: 15.1032

Surface and Volume Properties
Accessible surface: 549.882	Positive charged surface: 377.862	Negative charged surface: 171.482	Volume: 316
Hydrophobic surface: 432.008	Hydrophilic surface: 117.874

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.