MMsINC Database Search


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MMsINC code: MMs01158776

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₃

SMILES:

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

InChI:

InChI=1/C21H30ClN3O3/c1-5-6-10-23(18(26)12-21(2,3)4)13-19(27)24-14-20(28)25(15-24)17-9-7-8-16(22)11-17/h7-9,11H,5-6,10,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9512 kcal/mol

Physical Properties
Molecular Weight: 407.942 g/mol	logS: -5.00176	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0712781	Sterimol/B1: 2.21619	Sterimol/B2: 4.33125	Sterimol/B3: 4.82652
Sterimol/B4: 10.2879	Sterimol/L: 18.5561

Surface and Volume Properties
Accessible surface: 708.728	Positive charged surface: 440.949	Negative charged surface: 267.779	Volume: 399
Hydrophobic surface: 546.317	Hydrophilic surface: 162.411

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.