MMsINC Database Search


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MMsINC code: MMs00113667

Type: Ionized
Formula: C₁₈H₂₀ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8837 kcal/mol

Physical Properties
Molecular Weight: 315.824 g/mol	logS: -3.94955	SlogP: 2.1473	Reactive groups: 0

Topological Properties
Globularity: 0.0989092	Sterimol/B1: 3.07425	Sterimol/B2: 3.57648	Sterimol/B3: 3.6907
Sterimol/B4: 6.78004	Sterimol/L: 16.3727

Surface and Volume Properties
Accessible surface: 574.712	Positive charged surface: 341.267	Negative charged surface: 233.445	Volume: 312.75
Hydrophobic surface: 521.485	Hydrophilic surface: 53.227

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00113666
ASINEX-ZINC00300462