MMsINC Database Search


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MMsINC code: MMs01178050

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCCCCC)C2CC2)ccc1

InChI:

InChI=1/C21H28ClN3O3/c1-2-3-4-5-9-19(26)24(17-10-11-17)14-20(27)23-13-21(28)25(15-23)18-8-6-7-16(22)12-18/h6-8,12,17H,2-5,9-11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0953 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -5.02516	SlogP: 3.4341	Reactive groups: 0

Topological Properties
Globularity: 0.0539921	Sterimol/B1: 2.90503	Sterimol/B2: 3.87424	Sterimol/B3: 5.09462
Sterimol/B4: 8.87888	Sterimol/L: 21.5835

Surface and Volume Properties
Accessible surface: 715.135	Positive charged surface: 447.999	Negative charged surface: 267.136	Volume: 395.375
Hydrophobic surface: 557.237	Hydrophilic surface: 157.898

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.