MMsINC Database Search


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MMsINC code: MMs00964105

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₃

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1c(C)c(n(C)c1C)C(OCC)=O

InChI:

InChI=1/C21H26ClN3O3/c1-5-28-21(27)19-14(2)18(15(3)23(19)4)20(26)25-12-10-24(11-13-25)17-9-7-6-8-16(17)22/h6-9H,5,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.232 kcal/mol

Physical Properties
Molecular Weight: 403.91 g/mol	logS: -3.70285	SlogP: 3.79364	Reactive groups: 0

Topological Properties
Globularity: 0.097629	Sterimol/B1: 2.9528	Sterimol/B2: 3.5205	Sterimol/B3: 5.94813
Sterimol/B4: 6.49224	Sterimol/L: 19.0599

Surface and Volume Properties
Accessible surface: 669.959	Positive charged surface: 432.642	Negative charged surface: 237.318	Volume: 387.5
Hydrophobic surface: 573.323	Hydrophilic surface: 96.636

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.