MMsINC Database Search


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MMsINC code: MMs01206708

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2nc(nc(N3CCCC3)c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18ClN3O/c1-24-15-7-4-13(5-8-15)18-21-17-12-14(20)6-9-16(17)19(22-18)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.057 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -6.3958	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 0.0441608	Sterimol/B1: 3.31951	Sterimol/B2: 3.43607	Sterimol/B3: 5.34832
Sterimol/B4: 7.56902	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 579.087	Positive charged surface: 363.06	Negative charged surface: 206.247	Volume: 322
Hydrophobic surface: 530.626	Hydrophilic surface: 48.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.