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MMsINC code: MMs01149936

Type: Neutral
Formula: C₂₁H₂₅N₅OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NCc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C21H25N5OS/c1-16(2)26(13-11-20(27)23-15-18-10-6-7-12-22-18)21-24-19(25-28-21)14-17-8-4-3-5-9-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.381 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -4.25684	SlogP: 3.71157	Reactive groups: 0

Topological Properties
Globularity: 0.102957	Sterimol/B1: 2.3814	Sterimol/B2: 3.98864	Sterimol/B3: 4.02207
Sterimol/B4: 11.3381	Sterimol/L: 16.034

Surface and Volume Properties
Accessible surface: 702.868	Positive charged surface: 476.324	Negative charged surface: 226.544	Volume: 389.125
Hydrophobic surface: 569.732	Hydrophilic surface: 133.136

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: no related molecules available.