MMsINC Database Search


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MMsINC code: MMs00085087

Type: Ionized
Formula: C₁₆H₂₄ClN₂O+

SMILES:

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

InChI:

InChI=1/C16H23ClN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-6-4-3-5-14(15)17/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3499 kcal/mol

Physical Properties
Molecular Weight: 295.834 g/mol	logS: -3.23437	SlogP: 2.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0382893	Sterimol/B1: 2.28151	Sterimol/B2: 2.54841	Sterimol/B3: 4.29476
Sterimol/B4: 7.13628	Sterimol/L: 17.4576

Surface and Volume Properties
Accessible surface: 572.752	Positive charged surface: 374.752	Negative charged surface: 198	Volume: 302.25
Hydrophobic surface: 481.648	Hydrophilic surface: 91.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00085086
ASINEX-ZINC00176525