MMsINC Database Search


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MMsINC code: MMs00723114

Type: Neutral
Formula: C₁₇H₂₇N₃OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CCN(CC1)CCO

InChI:

InChI=1/C17H27N3OS/c1-2-3-4-15-5-7-16(8-6-15)18-17(22)20-11-9-19(10-12-20)13-14-21/h5-8,21H,2-4,9-14H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.852 kcal/mol

Physical Properties
Molecular Weight: 321.489 g/mol	logS: -4.63955	SlogP: 2.33587	Reactive groups: 0

Topological Properties
Globularity: 0.0336432	Sterimol/B1: 2.50252	Sterimol/B2: 2.64303	Sterimol/B3: 4.42741
Sterimol/B4: 5.75221	Sterimol/L: 20.3472

Surface and Volume Properties
Accessible surface: 614.686	Positive charged surface: 463.544	Negative charged surface: 151.142	Volume: 329.625
Hydrophobic surface: 480.884	Hydrophilic surface: 133.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00723115
CHEMBRIDGE-ZINC02836955