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MMsINC code: MMs03059015

Type: Ionized
Formula: C₂₀H₂₇N₂O₂S+

SMILES:

S(C)c1ccc(cc1)C([NH+]1CCNCC1)c1c(OC)cccc1OC

InChI:

InChI=1/C20H26N2O2S/c1-23-17-5-4-6-18(24-2)19(17)20(22-13-11-21-12-14-22)15-7-9-16(25-3)10-8-15/h4-10,20-21H,11-14H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9562 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -4.03778	SlogP: 2.0987	Reactive groups: 0

Topological Properties
Globularity: 0.400513	Sterimol/B1: 2.27136	Sterimol/B2: 2.45578	Sterimol/B3: 7.55998
Sterimol/B4: 10.0143	Sterimol/L: 13.8491

Surface and Volume Properties
Accessible surface: 616.952	Positive charged surface: 458.881	Negative charged surface: 158.072	Volume: 367.25
Hydrophobic surface: 534.939	Hydrophilic surface: 82.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03059014
PUBCHEM-ZINC03727103