MMsINC Database Search


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

MMsINC code: MMs01266017

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)N(C)C)C1=O)CC

InChI:

InChI=1/C15H18ClN3O3/c1-4-15(10-5-7-11(16)8-6-10)13(21)19(14(22)17-15)9-12(20)18(2)3/h5-8H,4,9H2,1-3H3,(H,17,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7752 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -3.13224	SlogP: 1.8968	Reactive groups: 0

Topological Properties
Globularity: 0.113611	Sterimol/B1: 2.31718	Sterimol/B2: 3.51815	Sterimol/B3: 4.29427
Sterimol/B4: 9.70172	Sterimol/L: 13.7994

Surface and Volume Properties
Accessible surface: 543.788	Positive charged surface: 325.624	Negative charged surface: 218.164	Volume: 292.375
Hydrophobic surface: 422.902	Hydrophilic surface: 120.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.