MMsINC Database Search


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

MMsINC code: MMs01352990

Type: Neutral
Formula: C₁₅H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C15H22ClN3O2/c1-10(2)9-13(19-15(17)21)14(20)18-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,18,20)(H3,17,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9576 kcal/mol

Physical Properties
Molecular Weight: 311.813 g/mol	logS: -4.00597	SlogP: 2.08167	Reactive groups: 0

Topological Properties
Globularity: 0.0793265	Sterimol/B1: 2.34155	Sterimol/B2: 2.63555	Sterimol/B3: 4.72686
Sterimol/B4: 7.28057	Sterimol/L: 17.489

Surface and Volume Properties
Accessible surface: 579.284	Positive charged surface: 352.479	Negative charged surface: 226.805	Volume: 300.25
Hydrophobic surface: 401.887	Hydrophilic surface: 177.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.