MMsINC Database Search


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MMsINC code: MMs01177578

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCCC2)CC(C)C)ccc1

InChI:

InChI=1/C21H28ClN3O3/c1-15(2)11-23(21(28)16-6-3-4-7-16)12-19(26)24-13-20(27)25(14-24)18-9-5-8-17(22)10-18/h5,8-10,15-16H,3-4,6-7,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2833 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -4.27282	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.0859408	Sterimol/B1: 3.94892	Sterimol/B2: 4.31415	Sterimol/B3: 5.62768
Sterimol/B4: 7.97325	Sterimol/L: 17.4266

Surface and Volume Properties
Accessible surface: 670.69	Positive charged surface: 416.987	Negative charged surface: 253.702	Volume: 389.5
Hydrophobic surface: 548.494	Hydrophilic surface: 122.196

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.