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MMsINC code: MMs00978476

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S(CC(=O)NCCN1CCc2c(C1)cccc2)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C23H25N3O2S/c1-25-20-9-5-4-8-19(20)21(14-23(25)28)29-16-22(27)24-11-13-26-12-10-17-6-2-3-7-18(17)15-26/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.318 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -5.18886	SlogP: 3.17797	Reactive groups: 0

Topological Properties
Globularity: 0.0166923	Sterimol/B1: 2.53849	Sterimol/B2: 2.82049	Sterimol/B3: 4.17672
Sterimol/B4: 7.28761	Sterimol/L: 21.9968

Surface and Volume Properties
Accessible surface: 702.435	Positive charged surface: 458.1	Negative charged surface: 244.336	Volume: 390.125
Hydrophobic surface: 578.17	Hydrophilic surface: 124.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00978477
CHEMDIV-ZINC05008283