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MMsINC code: MMs00403196

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1cccc1CNC(=O)CN1CCC(NC(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C20H25N3O2S/c1-15-4-6-16(7-5-15)20(25)22-17-8-10-23(11-9-17)14-19(24)21-13-18-3-2-12-26-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4384 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -4.20234	SlogP: 2.83352	Reactive groups: 0

Topological Properties
Globularity: 0.03554	Sterimol/B1: 2.6843	Sterimol/B2: 3.14826	Sterimol/B3: 4.72711
Sterimol/B4: 5.25834	Sterimol/L: 23.1817

Surface and Volume Properties
Accessible surface: 681.774	Positive charged surface: 426.602	Negative charged surface: 255.172	Volume: 365.25
Hydrophobic surface: 598.344	Hydrophilic surface: 83.43

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

MMs00403197
ASINEX-ZINC04909767