MMsINC Database Search


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MMsINC code: MMs02638911

Type: Neutral
Formula: C₁₈H₂₄N₂OS

SMILES:

s1ccc(C)c1CN1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C18H24N2OS/c1-3-21-17-7-5-4-6-16(17)20-11-9-19(10-12-20)14-18-15(2)8-13-22-18/h4-8,13H,3,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.563 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -3.47165	SlogP: 4.04382	Reactive groups: 0

Topological Properties
Globularity: 0.101854	Sterimol/B1: 1.969	Sterimol/B2: 4.08901	Sterimol/B3: 4.61288
Sterimol/B4: 8.66861	Sterimol/L: 15.4601

Surface and Volume Properties
Accessible surface: 590.41	Positive charged surface: 399.968	Negative charged surface: 190.443	Volume: 323.5
Hydrophobic surface: 548.528	Hydrophilic surface: 41.882

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

MMs02638912
PUBCHEM-ZINC00201905