MMsINC Database Search


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

MMsINC code: MMs00882652

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,19,27H,12-13H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7045 kcal/mol

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -4.94431	SlogP: 2.46672	Reactive groups: 1

Topological Properties
Globularity: 0.102456	Sterimol/B1: 2.26414	Sterimol/B2: 3.40191	Sterimol/B3: 4.57042
Sterimol/B4: 9.69589	Sterimol/L: 17.8931

Surface and Volume Properties
Accessible surface: 665.376	Positive charged surface: 427.576	Negative charged surface: 237.8	Volume: 386.625
Hydrophobic surface: 519.716	Hydrophilic surface: 145.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00882647
CHEMDIV-ZINC02502106