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MMsINC code: MMs03066553

Type: Ionized
Formula: C₂₂H₂₈ClN₂O₂+

SMILES:

Clc1c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C22H27ClN2O2/c1-3-26-19-12-11-15(14-20(19)27-4-2)21-16(8-5-6-13-24)17-9-7-10-18(23)22(17)25-21/h7,9-12,14,25H,3-6,8,13,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7214 kcal/mol

Physical Properties
Molecular Weight: 387.931 g/mol	logS: -5.66497	SlogP: 4.85027	Reactive groups: 0

Topological Properties
Globularity: 0.228495	Sterimol/B1: 2.66157	Sterimol/B2: 7.08402	Sterimol/B3: 7.47598
Sterimol/B4: 7.52149	Sterimol/L: 16.8281

Surface and Volume Properties
Accessible surface: 722.751	Positive charged surface: 509.378	Negative charged surface: 209.084	Volume: 390.625
Hydrophobic surface: 572.21	Hydrophilic surface: 150.541

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:

MMs03066552
PUBCHEM-ZINC03740832