MMsINC Database Search


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MMsINC code: MMs00717093

Type: Neutral
Formula: C₁₉H₂₄ClN₂+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H23ClN2/c1-15-5-3-8-19(16(15)2)22-11-9-21(10-12-22)14-17-6-4-7-18(20)13-17/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.879 kcal/mol

Physical Properties
Molecular Weight: 315.868 g/mol	logS: -4.47121	SlogP: 3.12834	Reactive groups: 0

Topological Properties
Globularity: 0.0823322	Sterimol/B1: 2.46767	Sterimol/B2: 3.75689	Sterimol/B3: 3.92909
Sterimol/B4: 6.05122	Sterimol/L: 16.4967

Surface and Volume Properties
Accessible surface: 576.572	Positive charged surface: 360.139	Negative charged surface: 216.433	Volume: 330
Hydrophobic surface: 550.376	Hydrophilic surface: 26.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00717094
CHEMBRIDGE-ZINC02810947