MMsINC Database Search


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MMsINC code: MMs01206710

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1cc2nc(nc(N3CCOCC3)c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18ClN3O2/c1-24-15-5-2-13(3-6-15)18-21-17-12-14(20)4-7-16(17)19(22-18)23-8-10-25-11-9-23/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.114 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -6.1349	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.0548953	Sterimol/B1: 3.57769	Sterimol/B2: 3.57824	Sterimol/B3: 4.54161
Sterimol/B4: 8.63963	Sterimol/L: 15.7136

Surface and Volume Properties
Accessible surface: 596.514	Positive charged surface: 382.604	Negative charged surface: 204.228	Volume: 327.5
Hydrophobic surface: 538.35	Hydrophilic surface: 58.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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.