MMsINC Database Search


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MMsINC code: MMs00825023

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

S(C)c1c2nc(N3CCCCCC3)cc(c2ccc1)C

InChI:

InChI=1/C17H22N2S/c1-13-12-16(19-10-5-3-4-6-11-19)18-17-14(13)8-7-9-15(17)20-2/h7-9,12H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.674 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -4.66333	SlogP: 4.64552	Reactive groups: 0

Topological Properties
Globularity: 0.0437966	Sterimol/B1: 2.04753	Sterimol/B2: 3.00377	Sterimol/B3: 3.4568
Sterimol/B4: 9.83398	Sterimol/L: 14.1476

Surface and Volume Properties
Accessible surface: 523.195	Positive charged surface: 345.422	Negative charged surface: 172.462	Volume: 294.125
Hydrophobic surface: 468.176	Hydrophilic surface: 55.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.