MMsINC Database Search


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MMsINC code: MMs01126753

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(C(=O)N2CCCC2)c(N2CCCC2)cc1

InChI:

InChI=1/C22H24ClN3O2/c23-17-7-5-6-16(14-17)21(27)24-18-8-9-20(25-10-1-2-11-25)19(15-18)22(28)26-12-3-4-13-26/h5-9,14-15H,1-4,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.439 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -5.16147	SlogP: 4.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0535562	Sterimol/B1: 3.20333	Sterimol/B2: 3.71826	Sterimol/B3: 4.60226
Sterimol/B4: 8.22398	Sterimol/L: 16.8253

Surface and Volume Properties
Accessible surface: 672.993	Positive charged surface: 429.109	Negative charged surface: 243.885	Volume: 377
Hydrophobic surface: 595.496	Hydrophilic surface: 77.497

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.