MMsINC Database Search


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MMsINC code: MMs01143377

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCCC)-c1ccccc1

InChI:

InChI=1/C21H22ClN3O/c1-2-3-9-14-23-21(26)20-15-19(17-12-7-8-13-18(17)22)24-25(20)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4044 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.52673	SlogP: 5.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0224154	Sterimol/B1: 2.91277	Sterimol/B2: 2.9301	Sterimol/B3: 5.81615
Sterimol/B4: 8.93102	Sterimol/L: 18.2845

Surface and Volume Properties
Accessible surface: 660.62	Positive charged surface: 390.295	Negative charged surface: 270.325	Volume: 361.375
Hydrophobic surface: 590.764	Hydrophilic surface: 69.856

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.