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MMsINC code: MMs00417887

Type: Neutral
Formula: C₂₄H₂₇N₃OS

SMILES:

s1cccc1CNC(=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27N3OS/c28-23(25-18-22-12-7-17-29-22)19-26-13-15-27(16-14-26)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,24H,13-16,18-19H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.822 kcal/mol

Physical Properties
Molecular Weight: 405.566 g/mol	logS: -4.8181	SlogP: 4.1334	Reactive groups: 0

Topological Properties
Globularity: 0.0598026	Sterimol/B1: 2.22946	Sterimol/B2: 3.39123	Sterimol/B3: 4.37815
Sterimol/B4: 9.2667	Sterimol/L: 19.8534

Surface and Volume Properties
Accessible surface: 709.037	Positive charged surface: 442.514	Negative charged surface: 266.522	Volume: 405
Hydrophobic surface: 659.754	Hydrophilic surface: 49.283

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

MMs00417888
ASINEX-ZINC04968801