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MMsINC code: MMs03539024

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)\C=C\C[NH+]1CC[NH+](CC1)CCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/p+1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.171 kcal/mol

Physical Properties
Molecular Weight: 385.915 g/mol	logS: -4.55361	SlogP: -0.25723	Reactive groups: 0

Topological Properties
Globularity: 0.035497	Sterimol/B1: 2.34202	Sterimol/B2: 4.50932	Sterimol/B3: 4.56999
Sterimol/B4: 5.79392	Sterimol/L: 22.9434

Surface and Volume Properties
Accessible surface: 706.769	Positive charged surface: 418.529	Negative charged surface: 288.24	Volume: 386.625
Hydrophobic surface: 559.278	Hydrophilic surface: 147.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03539023
PUBCHEM-ZINC06092853