MMsINC Database Search


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MMsINC code: MMs01169810

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCC)CCCC)ccc1

InChI:

InChI=1/C19H26ClN3O3/c1-3-5-10-21(17(24)7-4-2)12-18(25)22-13-19(26)23(14-22)16-9-6-8-15(20)11-16/h6,8-9,11H,3-5,7,10,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9344 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.97132	SlogP: 2.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0606552	Sterimol/B1: 2.11866	Sterimol/B2: 4.34866	Sterimol/B3: 4.55427
Sterimol/B4: 9.51132	Sterimol/L: 18.407

Surface and Volume Properties
Accessible surface: 674.217	Positive charged surface: 417.799	Negative charged surface: 256.418	Volume: 366.125
Hydrophobic surface: 524.94	Hydrophilic surface: 149.277

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.