MMsINC Database Search


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MMsINC code: MMs02121932

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ncc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C18H21ClN2/c19-18-7-6-17(13-20-18)14-21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0891 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -3.79088	SlogP: 3.03897	Reactive groups: 0

Topological Properties
Globularity: 0.0935591	Sterimol/B1: 3.16152	Sterimol/B2: 3.19909	Sterimol/B3: 4.04338
Sterimol/B4: 6.6132	Sterimol/L: 16.4404

Surface and Volume Properties
Accessible surface: 566.139	Positive charged surface: 353.977	Negative charged surface: 212.163	Volume: 310.25
Hydrophobic surface: 522.629	Hydrophilic surface: 43.51

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

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Ions/Tautomers related molecules

MMs02121933
KEYORGANICS-ZINC04089492