MMsINC Database Search


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MMsINC code: MMs03153702

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NCc1cc(OC)ccc1

InChI:

InChI=1/C18H18ClN3O/c1-22-17(14-6-4-7-15(19)10-14)12-21-18(22)20-11-13-5-3-8-16(9-13)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6449 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.22906	SlogP: 4.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0527692	Sterimol/B1: 3.69134	Sterimol/B2: 4.08058	Sterimol/B3: 4.1266
Sterimol/B4: 5.85766	Sterimol/L: 18.4707

Surface and Volume Properties
Accessible surface: 590.542	Positive charged surface: 372.34	Negative charged surface: 218.202	Volume: 313.375
Hydrophobic surface: 539.913	Hydrophilic surface: 50.629

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.