MMsINC Database Search


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MMsINC code: MMs01177854

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CCCCC)C2CC2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1752 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -4.67041	SlogP: 3.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0526113	Sterimol/B1: 3.15859	Sterimol/B2: 3.54592	Sterimol/B3: 5.14231
Sterimol/B4: 8.03343	Sterimol/L: 20.902

Surface and Volume Properties
Accessible surface: 706.073	Positive charged surface: 434.647	Negative charged surface: 271.426	Volume: 392.875
Hydrophobic surface: 546.499	Hydrophilic surface: 159.574

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.