MMsINC Database Search


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MMsINC code: MMs00640924

Type: Neutral
Formula: C₂₄H₂₈N₂OS

SMILES:

S=C(N1CCC(CC1)C)c1c2c(n(c1)CCOc1ccccc1C)cccc2

InChI:

InChI=1/C24H28N2OS/c1-18-11-13-25(14-12-18)24(28)21-17-26(22-9-5-4-8-20(21)22)15-16-27-23-10-6-3-7-19(23)2/h3-10,17-18H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6557 kcal/mol

Physical Properties
Molecular Weight: 392.567 g/mol	logS: -6.35539	SlogP: 5.70252	Reactive groups: 0

Topological Properties
Globularity: 0.112336	Sterimol/B1: 3.69168	Sterimol/B2: 5.06792	Sterimol/B3: 5.73871
Sterimol/B4: 5.73917	Sterimol/L: 17.607

Surface and Volume Properties
Accessible surface: 700.772	Positive charged surface: 438.736	Negative charged surface: 259.686	Volume: 403.625
Hydrophobic surface: 612.918	Hydrophilic surface: 87.854

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.