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MMsINC code: MMs00983375

Type: Ionized
Formula: C₂₁H₂₉N₃O₂S+2

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CC[NH+](CC1)CC)COc1c-2cccc1

InChI:

InChI=1/C21H27N3O2S/c1-2-23-10-12-24(13-11-23)9-5-8-22-21(25)19-14-16-15-26-18-7-4-3-6-17(18)20(16)27-19/h3-4,6-7,14H,2,5,8-13,15H2,1H3,(H,22,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.039 kcal/mol

Physical Properties
Molecular Weight: 387.548 g/mol	logS: -4.33046	SlogP: 0.4971	Reactive groups: 0

Topological Properties
Globularity: 0.0402549	Sterimol/B1: 2.28387	Sterimol/B2: 3.2415	Sterimol/B3: 4.42463
Sterimol/B4: 6.99822	Sterimol/L: 21.7511

Surface and Volume Properties
Accessible surface: 696.162	Positive charged surface: 506.586	Negative charged surface: 189.577	Volume: 385.75
Hydrophobic surface: 559.645	Hydrophilic surface: 136.517

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

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Parent related molecule:

MMs00983374
CHEMDIV-ZINC05050556