MMsINC Database Search


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MMsINC code: MMs01177622

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₃

SMILES:

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

InChI:

InChI=1/C21H30ClN3O3/c1-15(2)11-23(18(26)10-21(3,4)5)12-19(27)24-13-20(28)25(14-24)17-8-6-7-16(22)9-17/h6-9,15H,10-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0853 kcal/mol

Physical Properties
Molecular Weight: 407.942 g/mol	logS: -4.68831	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0772289	Sterimol/B1: 2.25112	Sterimol/B2: 3.47889	Sterimol/B3: 5.37935
Sterimol/B4: 9.13037	Sterimol/L: 18.597

Surface and Volume Properties
Accessible surface: 697.53	Positive charged surface: 421.266	Negative charged surface: 276.263	Volume: 396
Hydrophobic surface: 522.428	Hydrophilic surface: 175.102

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.