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ASINEX-ZINC04971042

MMsINC code: MMs00418795

Type: Ionized
Formula: C₂₃H₃₂N₄OS+2

SMILES:

s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCCC[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C23H30N4OS/c1-2-25-12-14-26(15-13-25)11-6-10-24-23(28)21-17-22-20(9-16-29-22)27(21)18-19-7-4-3-5-8-19/h3-5,7-9,16-17H,2,6,10-15,18H2,1H3,(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.602 g/mol	logS: -3.68311	SlogP: 0.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0845761	Sterimol/B1: 2.18417	Sterimol/B2: 5.9917	Sterimol/B3: 6.48108
Sterimol/B4: 6.74485	Sterimol/L: 19.2715

Surface and Volume Properties
Accessible surface: 733.442	Positive charged surface: 510.41	Negative charged surface: 223.032	Volume: 424.5
Hydrophobic surface: 622.763	Hydrophilic surface: 110.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00418794
ASINEX-ZINC04971042