MMsINC Database Search


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MMsINC code: MMs00085094

Type: Ionized
Formula: C₁₈H₂₀ClN₂O+

SMILES:

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

InChI:

InChI=1/C18H19ClN2O/c19-16-7-3-4-8-17(16)20-18(22)10-12-21-11-9-14-5-1-2-6-15(14)13-21/h1-8H,9-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6912 kcal/mol

Physical Properties
Molecular Weight: 315.824 g/mol	logS: -4.02845	SlogP: 2.57617	Reactive groups: 0

Topological Properties
Globularity: 0.0280199	Sterimol/B1: 3.22622	Sterimol/B2: 3.30809	Sterimol/B3: 3.60861
Sterimol/B4: 5.50531	Sterimol/L: 18.8401

Surface and Volume Properties
Accessible surface: 581.032	Positive charged surface: 341.199	Negative charged surface: 239.833	Volume: 311.625
Hydrophobic surface: 523.657	Hydrophilic surface: 57.375

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:

MMs00085093
ASINEX-ZINC00176533