MMsINC Database Search


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MMsINC code: MMs01711560

Type: Ionized
Formula: C₁₇H₁₈ClN₂O+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C17H17ClN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2198 kcal/mol

Physical Properties
Molecular Weight: 301.797 g/mol	logS: -4.14653	SlogP: 2.18607	Reactive groups: 0

Topological Properties
Globularity: 0.0602899	Sterimol/B1: 3.25217	Sterimol/B2: 3.38634	Sterimol/B3: 4.10271
Sterimol/B4: 5.92288	Sterimol/L: 16.7859

Surface and Volume Properties
Accessible surface: 544.272	Positive charged surface: 316.796	Negative charged surface: 227.476	Volume: 294.125
Hydrophobic surface: 495.546	Hydrophilic surface: 48.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01711559
ENAMINE-ZINC06887097