MMsINC Database Search


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MMsINC code: MMs03043184

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1nn(c2NCCc12)-c1ccccc1OCC

InChI:

InChI=1/C19H18ClN3O/c1-2-24-17-6-4-3-5-16(17)23-19-15(11-12-21-19)18(22-23)13-7-9-14(20)10-8-13/h3-10,21H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.222 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.33744	SlogP: 4.55937	Reactive groups: 0

Topological Properties
Globularity: 0.0358252	Sterimol/B1: 2.44202	Sterimol/B2: 2.64367	Sterimol/B3: 3.21183
Sterimol/B4: 10.4831	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 578.919	Positive charged surface: 339.658	Negative charged surface: 239.26	Volume: 324.125
Hydrophobic surface: 511.685	Hydrophilic surface: 67.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.