MMsINC Database Search


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MMsINC code: MMs03060778

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

s1c(ccc1CC)C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C17H22N2S/c1-2-15-8-9-16(20-15)17(14-6-4-3-5-7-14)19-12-10-18-11-13-19/h3-9,17-18H,2,10-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9618 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -3.26184	SlogP: 3.40057	Reactive groups: 0

Topological Properties
Globularity: 0.184982	Sterimol/B1: 3.12253	Sterimol/B2: 5.21488	Sterimol/B3: 5.66406
Sterimol/B4: 6.56841	Sterimol/L: 13.8783

Surface and Volume Properties
Accessible surface: 536.361	Positive charged surface: 392.878	Negative charged surface: 143.484	Volume: 298.375
Hydrophobic surface: 482.282	Hydrophilic surface: 54.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03060779
PUBCHEM-ZINC03730499