MMsINC Database Search


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MMsINC code: MMs01029736

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCC(C)c1ccccc1)CC

InChI:

InChI=1/C20H24N2OS/c1-3-22-11-12-24-19-10-9-17(13-18(19)22)20(23)21-14-15(2)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.783 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -4.98701	SlogP: 4.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0439857	Sterimol/B1: 2.54641	Sterimol/B2: 2.76413	Sterimol/B3: 4.44927
Sterimol/B4: 7.0381	Sterimol/L: 18.7766

Surface and Volume Properties
Accessible surface: 611.295	Positive charged surface: 384.897	Negative charged surface: 226.399	Volume: 342.875
Hydrophobic surface: 472.101	Hydrophilic surface: 139.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.