MMsINC Database Search


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MMsINC code: MMs01260090

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-9-5-4-8-18(19)14-22-20(24)15-23-12-10-17(11-13-23)16-6-2-1-3-7-16/h1-10H,11-15H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2692 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.45287	SlogP: 2.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0354574	Sterimol/B1: 3.18538	Sterimol/B2: 3.55349	Sterimol/B3: 3.88881
Sterimol/B4: 5.43862	Sterimol/L: 20.2337

Surface and Volume Properties
Accessible surface: 633.388	Positive charged surface: 379.224	Negative charged surface: 254.164	Volume: 342.625
Hydrophobic surface: 556.459	Hydrophilic surface: 76.929

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:

MMs01260089
ENAMINE-ZINC02627815