MMsINC Database Search


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

MMsINC code: MMs00775606

Type: Ionized
Formula: C₂₁H₂₈ClN₂O₃+

SMILES:

Clc1ccccc1C[NH2+]Cc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C21H27ClN2O3/c1-21(2,3)24-20(25)14-27-18-10-9-15(11-19(18)26-4)12-23-13-16-7-5-6-8-17(16)22/h5-11,23H,12-14H2,1-4H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9301 kcal/mol

Physical Properties
Molecular Weight: 391.919 g/mol	logS: -4.85814	SlogP: 3.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0776274	Sterimol/B1: 2.4182	Sterimol/B2: 4.70052	Sterimol/B3: 6.15811
Sterimol/B4: 7.2776	Sterimol/L: 19.386

Surface and Volume Properties
Accessible surface: 720.876	Positive charged surface: 486.909	Negative charged surface: 233.966	Volume: 392.25
Hydrophobic surface: 598.667	Hydrophilic surface: 122.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

Parent related molecule:

MMs00775605
CHEMBRIDGE-ZINC04670826