MMsINC Database Search


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MMsINC code: MMs00378870

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NCCc1ccccc1)c(n2)-c1ccccc1O

InChI:

InChI=1/C21H18ClN3O/c22-16-10-11-19-24-20(17-8-4-5-9-18(17)26)21(25(19)14-16)23-13-12-15-6-2-1-3-7-15/h1-11,14,23,26H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.887 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.41687	SlogP: 5.08317	Reactive groups: 0

Topological Properties
Globularity: 0.0465289	Sterimol/B1: 3.61321	Sterimol/B2: 3.66043	Sterimol/B3: 4.61967
Sterimol/B4: 7.86037	Sterimol/L: 16.8344

Surface and Volume Properties
Accessible surface: 615.871	Positive charged surface: 319.157	Negative charged surface: 296.714	Volume: 342.75
Hydrophobic surface: 560.855	Hydrophilic surface: 55.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.