MMsINC Database Search


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MMsINC code: MMs01241394

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C22H22ClN3O3/c23-16-5-3-6-17(15-16)24-11-13-25(14-12-24)20(27)9-4-10-26-21(28)18-7-1-2-8-19(18)22(26)29/h1-3,5-8,15H,4,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.024 kcal/mol

Physical Properties
Molecular Weight: 411.889 g/mol	logS: -4.68988	SlogP: 3.065	Reactive groups: 0

Topological Properties
Globularity: 0.0481632	Sterimol/B1: 3.45967	Sterimol/B2: 3.73274	Sterimol/B3: 4.43889
Sterimol/B4: 5.60242	Sterimol/L: 21.5094

Surface and Volume Properties
Accessible surface: 683.067	Positive charged surface: 393.496	Negative charged surface: 289.571	Volume: 380.125
Hydrophobic surface: 564.275	Hydrophilic surface: 118.792

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.