MMsINC Database Search


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

MMsINC code: MMs02212882

Type: Ionized
Formula: C₁₇H₂₄ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)N1CC2CC(C1)C[NH+](C2)C(C)C

InChI:

InChI=1/C17H23ClN2O/c1-12(2)19-8-13-7-14(9-19)11-20(10-13)17(21)15-3-5-16(18)6-4-15/h3-6,12-14H,7-11H2,1-2H3/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.123 kcal/mol

Physical Properties
Molecular Weight: 307.845 g/mol	logS: -3.33934	SlogP: 1.7252	Reactive groups: 0

Topological Properties
Globularity: 0.189786	Sterimol/B1: 2.5562	Sterimol/B2: 3.20943	Sterimol/B3: 4.73544
Sterimol/B4: 7.61286	Sterimol/L: 14.2265

Surface and Volume Properties
Accessible surface: 516.234	Positive charged surface: 335.237	Negative charged surface: 180.997	Volume: 306.5
Hydrophobic surface: 451.302	Hydrophilic surface: 64.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02212881
NCID-ZINC00005250