MMsINC Database Search


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MMsINC code: MMs01275869

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)CN(CC(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C21H26ClN3O2/c1-3-4-7-16-10-12-17(13-11-16)23-20(26)14-25(2)15-21(27)24-19-9-6-5-8-18(19)22/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.192 kcal/mol

Physical Properties
Molecular Weight: 387.911 g/mol	logS: -6.23516	SlogP: 4.19157	Reactive groups: 0

Topological Properties
Globularity: 0.0282119	Sterimol/B1: 2.43749	Sterimol/B2: 2.57463	Sterimol/B3: 4.7506
Sterimol/B4: 7.19027	Sterimol/L: 22.3401

Surface and Volume Properties
Accessible surface: 709.775	Positive charged surface: 458.177	Negative charged surface: 251.598	Volume: 380.375
Hydrophobic surface: 618.846	Hydrophilic surface: 90.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.