MMsINC Database Search


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MMsINC code: MMs03692690

Type: Ionized
Formula: C₁₈H₂₁ClNO+

SMILES:

Clc1cc2c(cc1OC)C(C[NH+](CC2)C)c1ccccc1

InChI:

InChI=1/C18H20ClNO/c1-20-9-8-14-10-17(19)18(21-2)11-15(14)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8967 kcal/mol

Physical Properties
Molecular Weight: 302.825 g/mol	logS: -3.90441	SlogP: 2.55127	Reactive groups: 0

Topological Properties
Globularity: 0.145753	Sterimol/B1: 3.81983	Sterimol/B2: 3.83981	Sterimol/B3: 4.18044
Sterimol/B4: 8.54444	Sterimol/L: 12.9148

Surface and Volume Properties
Accessible surface: 534.166	Positive charged surface: 368.523	Negative charged surface: 165.643	Volume: 304.875
Hydrophobic surface: 486.243	Hydrophilic surface: 47.923

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

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:

MMs03692689
PUBCHEM-ZINC06379393