MMsINC Database Search


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MMsINC code: MMs03876925

Type: Neutral
Formula: C₂₄H₂₅N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccc(cc1)CCCC)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C24H25N3OS/c1-3-5-8-17-11-13-18(14-12-17)25-24(28)22-16-15-21(29-22)23-26-19-9-6-7-10-20(19)27(23)4-2/h6-7,9-16H,3-5,8H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4341 kcal/mol

Physical Properties
Molecular Weight: 403.55 g/mol	logS: -8.4765	SlogP: 6.64597	Reactive groups: 0

Topological Properties
Globularity: 0.0210884	Sterimol/B1: 2.53052	Sterimol/B2: 4.03808	Sterimol/B3: 4.51964
Sterimol/B4: 5.3413	Sterimol/L: 24.0547

Surface and Volume Properties
Accessible surface: 722.287	Positive charged surface: 436.592	Negative charged surface: 285.694	Volume: 401.75
Hydrophobic surface: 617.122	Hydrophilic surface: 105.165

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: no related molecules available.