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ENAMINE-ZINC03456016

MMsINC code: MMs01453982

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

s1c2CCCc2c2c1ncnc2NCC(N(C)C)c1ccccc1OC

InChI:

InChI=1/C20H24N4OS/c1-24(2)15(13-7-4-5-9-16(13)25-3)11-21-19-18-14-8-6-10-17(14)26-20(18)23-12-22-19/h4-5,7,9,12,15H,6,8,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -4.95015	SlogP: 3.99884	Reactive groups: 0

Topological Properties
Globularity: 0.0762621	Sterimol/B1: 2.38334	Sterimol/B2: 4.95955	Sterimol/B3: 5.80643
Sterimol/B4: 6.31798	Sterimol/L: 16.0244

Surface and Volume Properties
Accessible surface: 612.569	Positive charged surface: 456.445	Negative charged surface: 150.169	Volume: 359.75
Hydrophobic surface: 533.616	Hydrophilic surface: 78.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01453983
ENAMINE-ZINC03456016