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IFLAB-ZINC04139389

MMsINC code: MMs02021670

Type: Ionized
Formula: C₂₀H₂₉N₃OS+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C20H27N3OS/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-25-18)16(2)21-20(24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.799 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.538 g/mol	logS: -3.65584	SlogP: 0.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0983662	Sterimol/B1: 2.97483	Sterimol/B2: 3.11399	Sterimol/B3: 5.42271
Sterimol/B4: 8.5884	Sterimol/L: 18.3627

Surface and Volume Properties
Accessible surface: 629.301	Positive charged surface: 421.551	Negative charged surface: 207.749	Volume: 375.75
Hydrophobic surface: 527.916	Hydrophilic surface: 101.385

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

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:

MMs02021669
IFLAB-ZINC04139389