MMsINC Database Search


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MMsINC code: MMs00758676

Type: Neutral
Formula: C₁₈H₂₄ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)CC1C2CC(C1)C=C2

InChI:

InChI=1/C18H23ClN2/c19-17-3-1-2-4-18(17)21-9-7-20(8-10-21)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2/p+1/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.332 kcal/mol

Physical Properties
Molecular Weight: 303.857 g/mol	logS: -3.49215	SlogP: 2.2571	Reactive groups: 0

Topological Properties
Globularity: 0.0800956	Sterimol/B1: 2.69266	Sterimol/B2: 3.81015	Sterimol/B3: 4.12135
Sterimol/B4: 5.51235	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 550.4	Positive charged surface: 383.995	Negative charged surface: 166.405	Volume: 311.25
Hydrophobic surface: 491.162	Hydrophilic surface: 59.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs00758677
CHEMBRIDGE-ZINC04007816