MMsINC Database Search


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MMsINC code: MMs03303841

Type: Neutral
Formula: C₂₁H₁₇ClN₂

SMILES:

Clc1ccc(cc1)-c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C21H17ClN2/c22-18-12-10-17(11-13-18)21-23-19-8-4-5-9-20(19)24(21)15-14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4621 kcal/mol

Physical Properties
Molecular Weight: 332.834 g/mol	logS: -6.94791	SlogP: 5.86577	Reactive groups: 0

Topological Properties
Globularity: 0.0261096	Sterimol/B1: 2.57503	Sterimol/B2: 3.08027	Sterimol/B3: 3.96094
Sterimol/B4: 9.95126	Sterimol/L: 14.6323

Surface and Volume Properties
Accessible surface: 565.006	Positive charged surface: 266.952	Negative charged surface: 298.053	Volume: 323.75
Hydrophobic surface: 546.648	Hydrophilic surface: 18.358

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

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Ions/Tautomers related molecules: no related molecules available.