MMsINC Database Search


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

MMsINC code: MMs01135204

Type: Neutral
Formula: C₂₁H₂₁Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(Cl)cc1

InChI:

InChI=1/C21H21Cl2N3O/c1-13(2)14(3)24-21(27)20-12-19(17-6-4-5-7-18(17)23)25-26(20)16-10-8-15(22)9-11-16/h4-14H,1-3H3,(H,24,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8318 kcal/mol

Physical Properties
Molecular Weight: 402.325 g/mol	logS: -6.75956	SlogP: 5.6204	Reactive groups: 0

Topological Properties
Globularity: 0.0726041	Sterimol/B1: 3.66619	Sterimol/B2: 3.93509	Sterimol/B3: 4.29119
Sterimol/B4: 10.8801	Sterimol/L: 15.9545

Surface and Volume Properties
Accessible surface: 662.903	Positive charged surface: 327.724	Negative charged surface: 335.179	Volume: 371.625
Hydrophobic surface: 569.109	Hydrophilic surface: 93.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.