MMsINC Database Search


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MMsINC code: MMs02858086

Type: Ionized
Formula: C₁₈H₂₃ClNO+

SMILES:

ClCC[NH+](CCOC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H22ClNO/c1-20(13-12-19)14-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.78 kcal/mol

Physical Properties
Molecular Weight: 304.841 g/mol	logS: -3.90776	SlogP: 2.6416	Reactive groups: 1

Topological Properties
Globularity: 0.259326	Sterimol/B1: 3.68273	Sterimol/B2: 5.35132	Sterimol/B3: 5.47363
Sterimol/B4: 5.53268	Sterimol/L: 13.7133

Surface and Volume Properties
Accessible surface: 558.774	Positive charged surface: 355.22	Negative charged surface: 203.554	Volume: 319.625
Hydrophobic surface: 464.235	Hydrophilic surface: 94.539

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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Parent related molecule:

MMs02858085
PUBCHEM-ZINC02028102