MMsINC Database Search


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MMsINC code: MMs01202666

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

s1ccnc1CN(C(=O)c1ccc(nc1)N1CCOCC1)CC(C)C

InChI:

InChI=1/C18H24N4O2S/c1-14(2)12-22(13-17-19-5-10-25-17)18(23)15-3-4-16(20-11-15)21-6-8-24-9-7-21/h3-5,10-11,14H,6-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.203 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -1.89713	SlogP: 2.9395	Reactive groups: 0

Topological Properties
Globularity: 0.0469405	Sterimol/B1: 2.18544	Sterimol/B2: 2.94432	Sterimol/B3: 3.79899
Sterimol/B4: 9.52901	Sterimol/L: 16.0514

Surface and Volume Properties
Accessible surface: 607.177	Positive charged surface: 442.291	Negative charged surface: 164.886	Volume: 344.125
Hydrophobic surface: 502.169	Hydrophilic surface: 105.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.