MMsINC Database Search


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

MMsINC code: MMs02489438

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₂+

SMILES:

Clc1cc2Oc3c(cccc3C)C(NC(=O)C[NH+](CC)CC)c2cc1

InChI:

InChI=1/C20H23ClN2O2/c1-4-23(5-2)12-18(24)22-19-15-10-9-14(21)11-17(15)25-20-13(3)7-6-8-16(19)20/h6-11,19H,4-5,12H2,1-3H3,(H,22,24)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8296 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -5.27054	SlogP: 2.97992	Reactive groups: 0

Topological Properties
Globularity: 0.0845077	Sterimol/B1: 2.37496	Sterimol/B2: 3.95884	Sterimol/B3: 4.87916
Sterimol/B4: 9.45696	Sterimol/L: 14.9481

Surface and Volume Properties
Accessible surface: 640.505	Positive charged surface: 385.674	Negative charged surface: 254.831	Volume: 355.75
Hydrophobic surface: 554.782	Hydrophilic surface: 85.723

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

Parent related molecule:

MMs02489437
NCID-ZINC05722585