MMsINC Database Search


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

MMsINC code: MMs02049468

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₃

SMILES:

Clc1ccc(N2CC(NC(=O)N3CCC(CC3)C(=O)N)CC2=O)cc1

InChI:

InChI=1/C17H21ClN4O3/c18-12-1-3-14(4-2-12)22-10-13(9-15(22)23)20-17(25)21-7-5-11(6-8-21)16(19)24/h1-4,11,13H,5-10H2,(H2,19,24)(H,20,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4425 kcal/mol

Physical Properties
Molecular Weight: 364.833 g/mol	logS: -2.74125	SlogP: 1.3522	Reactive groups: 0

Topological Properties
Globularity: 0.0543399	Sterimol/B1: 3.28807	Sterimol/B2: 3.76653	Sterimol/B3: 4.39928
Sterimol/B4: 5.14106	Sterimol/L: 20.3884

Surface and Volume Properties
Accessible surface: 604.365	Positive charged surface: 372.699	Negative charged surface: 231.666	Volume: 328.25
Hydrophobic surface: 434.43	Hydrophilic surface: 169.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.