MMsINC Database Search


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MMsINC code: MMs01140222

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNC(C)C

InChI:

InChI=1/C17H22N2OS/c1-14(2)18-11-17(20)19(13-16-9-6-10-21-16)12-15-7-4-3-5-8-15/h3-10,14,18H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4283 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.42095	SlogP: 3.8077	Reactive groups: 0

Topological Properties
Globularity: 0.082346	Sterimol/B1: 3.24005	Sterimol/B2: 3.54926	Sterimol/B3: 4.8896
Sterimol/B4: 7.57349	Sterimol/L: 14.013

Surface and Volume Properties
Accessible surface: 560.566	Positive charged surface: 328.956	Negative charged surface: 231.61	Volume: 309.25
Hydrophobic surface: 467.255	Hydrophilic surface: 93.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01140223
COMGENEX-ZINC04457779