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MMsINC code: MMs02650984

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2cc(O)c(OC)cc2)cc1

InChI:

InChI=1/C18H21ClN2O2/c1-23-18-7-2-14(12-17(18)22)13-20-8-10-21(11-9-20)16-5-3-15(19)4-6-16/h2-7,12,22H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1063 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -3.52525	SlogP: 2.2257	Reactive groups: 0

Topological Properties
Globularity: 0.063444	Sterimol/B1: 2.42598	Sterimol/B2: 4.08309	Sterimol/B3: 4.4778
Sterimol/B4: 5.37186	Sterimol/L: 19.6632

Surface and Volume Properties
Accessible surface: 589.986	Positive charged surface: 397.861	Negative charged surface: 192.124	Volume: 323.75
Hydrophobic surface: 513.491	Hydrophilic surface: 76.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02650983
PUBCHEM-ZINC00292318