MMsINC Database Search


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MMsINC code: MMs01390886

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1c(n(nc1C)-c1ccc(cc1)C(=O)N1CCCc2c1cccc2)C

InChI:

InChI=1/C21H20ClN3O/c1-14-20(22)15(2)25(23-14)18-11-9-17(10-12-18)21(26)24-13-5-7-16-6-3-4-8-19(16)24/h3-4,6,8-12H,5,7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.98 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -5.1495	SlogP: 4.73551	Reactive groups: 0

Topological Properties
Globularity: 0.021778	Sterimol/B1: 2.48856	Sterimol/B2: 2.77237	Sterimol/B3: 3.22959
Sterimol/B4: 6.68285	Sterimol/L: 18.8198

Surface and Volume Properties
Accessible surface: 616.425	Positive charged surface: 343.505	Negative charged surface: 272.92	Volume: 347.375
Hydrophobic surface: 574.703	Hydrophilic surface: 41.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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.