MMsINC Database Search


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MMsINC code: MMs01153311

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)CC(CC(C)(C)C)C)C)cc1

InChI:

InChI=1/C21H30ClN3O3/c1-15(11-21(2,3)4)10-18(26)23(5)12-19(27)24-13-20(28)25(14-24)17-8-6-16(22)7-9-17/h6-9,15H,10-14H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.78 kcal/mol

Physical Properties
Molecular Weight: 407.942 g/mol	logS: -5.50322	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0528082	Sterimol/B1: 2.21069	Sterimol/B2: 4.42722	Sterimol/B3: 5.38669
Sterimol/B4: 5.65886	Sterimol/L: 21.481

Surface and Volume Properties
Accessible surface: 705.21	Positive charged surface: 440.699	Negative charged surface: 264.511	Volume: 396.5
Hydrophobic surface: 540.678	Hydrophilic surface: 164.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.