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MMsINC code: MMs00773368

Type: Ionized
Formula: C₂₅H₂₆ClN₂O₂+

SMILES:

Clc1ccccc1OCC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25ClN2O2/c26-22-13-7-8-14-23(22)30-19-24(29)27-15-17-28(18-16-27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.42 kcal/mol

Physical Properties
Molecular Weight: 421.948 g/mol	logS: -5.79427	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.0651407	Sterimol/B1: 2.51812	Sterimol/B2: 3.56782	Sterimol/B3: 4.23773
Sterimol/B4: 9.05929	Sterimol/L: 19.1117

Surface and Volume Properties
Accessible surface: 723.309	Positive charged surface: 424.303	Negative charged surface: 299.006	Volume: 419
Hydrophobic surface: 673.863	Hydrophilic surface: 49.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00773367
CHEMBRIDGE-ZINC04614689