MMsINC Database Search


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MMsINC code: MMs01145660

Type: Neutral
Formula: C₁₈H₂₄N₂OS

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNC(C)(C)C

InChI:

InChI=1/C18H24N2OS/c1-18(2,3)19-12-17(21)20(14-16-10-7-11-22-16)13-15-8-5-4-6-9-15/h4-11,19H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6412 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -3.74816	SlogP: 4.1978	Reactive groups: 0

Topological Properties
Globularity: 0.107768	Sterimol/B1: 2.01466	Sterimol/B2: 3.68861	Sterimol/B3: 5.12613
Sterimol/B4: 8.9366	Sterimol/L: 13.9955

Surface and Volume Properties
Accessible surface: 575.877	Positive charged surface: 336.143	Negative charged surface: 239.735	Volume: 327.25
Hydrophobic surface: 473.929	Hydrophilic surface: 101.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01145661
COMGENEX-ZINC04527968