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MMsINC code: MMs01664419

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

s1cccc1CNC(=O)CN(CC(=O)Nc1ccccc1-c1ccccc1)CC

InChI:

InChI=1/C23H25N3O2S/c1-2-26(16-22(27)24-15-19-11-8-14-29-19)17-23(28)25-21-13-7-6-12-20(21)18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.661 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -5.98559	SlogP: 4.2583	Reactive groups: 0

Topological Properties
Globularity: 0.15938	Sterimol/B1: 2.45447	Sterimol/B2: 4.24212	Sterimol/B3: 6.71653
Sterimol/B4: 10.1508	Sterimol/L: 18.4523

Surface and Volume Properties
Accessible surface: 722.271	Positive charged surface: 420.149	Negative charged surface: 298.376	Volume: 399.75
Hydrophobic surface: 630.09	Hydrophilic surface: 92.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01664420
ENAMINE-ZINC06507495