MMsINC Database Search


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MMsINC code: MMs02348721

Type: Neutral
Formula: C₁₈H₂₃ClN+

SMILES:

ClC(C([NH2+]CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22ClN/c1-2-3-14-20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13,17-18,20H,2-3,14H2,1H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4552 kcal/mol

Physical Properties
Molecular Weight: 288.842 g/mol	logS: -4.67837	SlogP: 4.2623	Reactive groups: 0

Topological Properties
Globularity: 0.195523	Sterimol/B1: 2.32373	Sterimol/B2: 3.53035	Sterimol/B3: 4.03658
Sterimol/B4: 10.9679	Sterimol/L: 14.2474

Surface and Volume Properties
Accessible surface: 570.264	Positive charged surface: 347.035	Negative charged surface: 223.229	Volume: 308.625
Hydrophobic surface: 488.087	Hydrophilic surface: 82.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02348722
NCID-ZINC01724789