MMsINC Database Search


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

MMsINC code: MMs01286772

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C15H21Cl2N3O2/c1-9(2)7-13(20-15(18)22)14(21)19-6-5-10-3-4-11(16)8-12(10)17/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H3,18,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0669 kcal/mol

Physical Properties
Molecular Weight: 346.258 g/mol	logS: -4.74026	SlogP: 2.73507	Reactive groups: 0

Topological Properties
Globularity: 0.0781605	Sterimol/B1: 2.53592	Sterimol/B2: 3.12723	Sterimol/B3: 4.89529
Sterimol/B4: 7.18714	Sterimol/L: 17.5553

Surface and Volume Properties
Accessible surface: 599.345	Positive charged surface: 333.204	Negative charged surface: 266.141	Volume: 315
Hydrophobic surface: 418.331	Hydrophilic surface: 181.014

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.