MMsINC Database Search


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MMsINC code: MMs01029640

Type: Neutral
Formula: C₁₆H₂₂N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NC1CCCC1)CC

InChI:

InChI=1/C16H22N2OS/c1-2-18-9-10-20-15-8-7-12(11-14(15)18)16(19)17-13-5-3-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.981 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -3.91179	SlogP: 3.291	Reactive groups: 0

Topological Properties
Globularity: 0.059196	Sterimol/B1: 2.39301	Sterimol/B2: 2.55989	Sterimol/B3: 4.40875
Sterimol/B4: 6.89917	Sterimol/L: 15.6855

Surface and Volume Properties
Accessible surface: 534.778	Positive charged surface: 370.502	Negative charged surface: 164.276	Volume: 288.375
Hydrophobic surface: 422.51	Hydrophilic surface: 112.268

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