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MMsINC code: MMs02327832

Type: Neutral
Formula: C₂₄H₃₂N₂OS

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)CCCO)cc(cc2)C

InChI:

InChI=1/C24H32N2OS/c1-19-9-10-24-22(18-19)26(21-7-2-3-8-23(21)28-24)14-5-13-25-15-11-20(12-16-25)6-4-17-27/h2-3,7-10,18,20,27H,4-6,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7155 kcal/mol

Physical Properties
Molecular Weight: 396.599 g/mol	logS: -5.14349	SlogP: 5.47232	Reactive groups: 0

Topological Properties
Globularity: 0.0863634	Sterimol/B1: 2.23639	Sterimol/B2: 3.06249	Sterimol/B3: 5.12254
Sterimol/B4: 11.3254	Sterimol/L: 18.5195

Surface and Volume Properties
Accessible surface: 703.487	Positive charged surface: 492.989	Negative charged surface: 210.498	Volume: 406.875
Hydrophobic surface: 603.822	Hydrophilic surface: 99.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02327833
NCID-ZINC01697222