MMsINC Database Search


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MMsINC code: MMs00961433

Type: Neutral
Formula: C₂₃H₃₀N₄OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCCCN1CCN(CC1)CCC)C

InChI:

InChI=1/C23H30N4OS/c1-3-8-26-10-12-27(13-11-26)9-4-7-24-22(28)21-16-19-15-18-6-5-17(2)14-20(18)25-23(19)29-21/h5-6,14-16H,3-4,7-13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8916 kcal/mol

Physical Properties
Molecular Weight: 410.586 g/mol	logS: -5.68669	SlogP: 3.90542	Reactive groups: 0

Topological Properties
Globularity: 0.0126486	Sterimol/B1: 2.33301	Sterimol/B2: 2.69957	Sterimol/B3: 3.9797
Sterimol/B4: 8.08978	Sterimol/L: 24.3608

Surface and Volume Properties
Accessible surface: 755.117	Positive charged surface: 514.085	Negative charged surface: 229.996	Volume: 411.625
Hydrophobic surface: 651.463	Hydrophilic surface: 103.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00961434
CHEMDIV-ZINC04886222