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MMsINC code: MMs03210567

Type: Neutral
Formula: C₂₂H₂₉N₃S₂

SMILES:

S1c2cc(ccc2N(c2c1cccc2)CCCN1CCN(CC1)C)CCS

InChI:

InChI=1/C22H29N3S2/c1-23-12-14-24(15-13-23)10-4-11-25-19-5-2-3-6-21(19)27-22-17-18(9-16-26)7-8-20(22)25/h2-3,5-8,17,26H,4,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.039 kcal/mol

Physical Properties
Molecular Weight: 399.627 g/mol	logS: -4.91008	SlogP: 4.39907	Reactive groups: 1

Topological Properties
Globularity: 0.0668742	Sterimol/B1: 2.2235	Sterimol/B2: 4.67504	Sterimol/B3: 4.69973
Sterimol/B4: 10.1101	Sterimol/L: 17.7832

Surface and Volume Properties
Accessible surface: 687.951	Positive charged surface: 485.336	Negative charged surface: 202.615	Volume: 398
Hydrophobic surface: 585.728	Hydrophilic surface: 102.223

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

MMs03210568
PUBCHEM-ZINC05138566