MMsINC Database Search


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MMsINC code: MMs01629962

Type: Neutral
Formula: C₂₀H₂₈N₂S

SMILES:

S=C(Nc1ccc(cc1)C12CC3CC(C1)CC(C2)C3)NC(C)C

InChI:

InChI=1/C20H28N2S/c1-13(2)21-19(23)22-18-5-3-17(4-6-18)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,7-12H2,1-2H3,(H2,21,22,23)/t14-,15+,16-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.392 kcal/mol

Physical Properties
Molecular Weight: 328.524 g/mol	logS: -8.10403	SlogP: 4.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0556447	Sterimol/B1: 3.15042	Sterimol/B2: 3.90751	Sterimol/B3: 4.47228
Sterimol/B4: 4.62394	Sterimol/L: 17.5481

Surface and Volume Properties
Accessible surface: 581.407	Positive charged surface: 415.982	Negative charged surface: 165.424	Volume: 332.25
Hydrophobic surface: 460.122	Hydrophilic surface: 121.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.