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MMsINC code: MMs03061219

Type: Ionized
Formula: C₂₁H₂₉ClN₂O₂+2

SMILES:

Clc1cc(cc(C2[NH2+]CCc3c2ccc(OCC[NH+](C)C)c3)c1OC)C

InChI:

InChI=1/C21H27ClN2O2/c1-14-11-18(21(25-4)19(22)12-14)20-17-6-5-16(26-10-9-24(2)3)13-15(17)7-8-23-20/h5-6,11-13,20,23H,7-10H2,1-4H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7634 kcal/mol

Physical Properties
Molecular Weight: 376.928 g/mol	logS: -4.23523	SlogP: 1.48469	Reactive groups: 0

Topological Properties
Globularity: 0.112607	Sterimol/B1: 2.20823	Sterimol/B2: 2.40976	Sterimol/B3: 6.64786
Sterimol/B4: 8.52622	Sterimol/L: 17.2568

Surface and Volume Properties
Accessible surface: 675.052	Positive charged surface: 517.396	Negative charged surface: 157.656	Volume: 383
Hydrophobic surface: 581.54	Hydrophilic surface: 93.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03061218
PUBCHEM-ZINC03731937