MMsINC Database Search


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MMsINC code: MMs01029760

Type: Neutral
Formula: C₁₉H₂₆N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)CC

InChI:

InChI=1/C19H26N2OS/c1-2-21-12-13-23-18-9-8-16(14-17(18)21)19(22)20-11-10-15-6-4-3-5-7-15/h6,8-9,14H,2-5,7,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.825 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -4.92322	SlogP: 4.2389	Reactive groups: 0

Topological Properties
Globularity: 0.0401958	Sterimol/B1: 2.54027	Sterimol/B2: 2.712	Sterimol/B3: 4.5503
Sterimol/B4: 7.08395	Sterimol/L: 18.9818

Surface and Volume Properties
Accessible surface: 609.546	Positive charged surface: 430.154	Negative charged surface: 179.391	Volume: 335.875
Hydrophobic surface: 473.512	Hydrophilic surface: 136.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.