MMsINC Database Search


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MMsINC code: MMs01332911

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S=C(Nc1ccccc1C)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H22N2S/c1-14-8-6-7-11-17(14)20-18(21)19-15(2)12-13-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H2,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8498 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -5.16365	SlogP: 4.30269	Reactive groups: 0

Topological Properties
Globularity: 0.10828	Sterimol/B1: 1.97329	Sterimol/B2: 3.35587	Sterimol/B3: 6.06841
Sterimol/B4: 6.74989	Sterimol/L: 17.4062

Surface and Volume Properties
Accessible surface: 582.969	Positive charged surface: 343.235	Negative charged surface: 239.734	Volume: 312
Hydrophobic surface: 498.823	Hydrophilic surface: 84.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.