MMsINC Database Search


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MMsINC code: MMs00075197

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1nc(N2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C18H16ClN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.004 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -6.08452	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0795515	Sterimol/B1: 3.35001	Sterimol/B2: 3.57722	Sterimol/B3: 3.57814
Sterimol/B4: 8.46433	Sterimol/L: 13.3821

Surface and Volume Properties
Accessible surface: 535.504	Positive charged surface: 334.157	Negative charged surface: 192.645	Volume: 303.25
Hydrophobic surface: 485.906	Hydrophilic surface: 49.598

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.