MMsINC Database Search


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MMsINC code: MMs02651265

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H21ClN2O/c1-22-18-8-2-15(3-9-18)14-20-10-12-21(13-11-20)17-6-4-16(19)5-7-17/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5985 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -3.8872	SlogP: 2.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0512155	Sterimol/B1: 2.68097	Sterimol/B2: 3.06273	Sterimol/B3: 4.29199
Sterimol/B4: 5.80485	Sterimol/L: 19.5962

Surface and Volume Properties
Accessible surface: 592.579	Positive charged surface: 393.785	Negative charged surface: 198.793	Volume: 319.875
Hydrophobic surface: 552.524	Hydrophilic surface: 40.055

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:

MMs02651264
PUBCHEM-ZINC00294177