MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01177577

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9265 kcal/mol

Physical Properties
Molecular Weight: 407.942 g/mol	logS: -4.68831	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0534537	Sterimol/B1: 2.3654	Sterimol/B2: 4.02027	Sterimol/B3: 4.58095
Sterimol/B4: 9.79583	Sterimol/L: 20.4205

Surface and Volume Properties
Accessible surface: 719.32	Positive charged surface: 453.128	Negative charged surface: 266.192	Volume: 401.875
Hydrophobic surface: 561.099	Hydrophilic surface: 158.221

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.