MMsINC Database Search


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MMsINC code: MMs03191904

Type: Neutral
Formula: C₁₉H₂₂N₂S

SMILES:

S=C(N1CCN(CC1)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2S/c1-16-6-5-9-18(14-16)19(22)21-12-10-20(11-13-21)15-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.194 kcal/mol

Physical Properties
Molecular Weight: 310.465 g/mol	logS: -5.18547	SlogP: 3.75472	Reactive groups: 0

Topological Properties
Globularity: 0.0900771	Sterimol/B1: 2.409	Sterimol/B2: 4.019	Sterimol/B3: 5.01697
Sterimol/B4: 6.42281	Sterimol/L: 16.1266

Surface and Volume Properties
Accessible surface: 579.368	Positive charged surface: 358.469	Negative charged surface: 220.9	Volume: 320.125
Hydrophobic surface: 511.174	Hydrophilic surface: 68.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03191905
PUBCHEM-ZINC05041731