MMsINC Database Search


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MMsINC code: MMs03319817

Type: Ionized
Formula: C₁₈H₂₁ClNO+

SMILES:

Clc1cc2CC([NH+](C)C)CC(c2cc1O)c1ccccc1

InChI:

InChI=1/C18H20ClNO/c1-20(2)14-8-13-9-17(19)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,21H,8,10H2,1-2H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4777 kcal/mol

Physical Properties
Molecular Weight: 302.825 g/mol	logS: -3.69385	SlogP: 2.63677	Reactive groups: 0

Topological Properties
Globularity: 0.206023	Sterimol/B1: 3.33283	Sterimol/B2: 3.48321	Sterimol/B3: 4.54337
Sterimol/B4: 8.87399	Sterimol/L: 13.2424

Surface and Volume Properties
Accessible surface: 529.06	Positive charged surface: 342.243	Negative charged surface: 186.817	Volume: 305.75
Hydrophobic surface: 438.331	Hydrophilic surface: 90.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03319816
PUBCHEM-ZINC05599759