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MMsINC code: MMs02967240

Type: Neutral
Formula: C₁₉H₂₁N₅OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H21N5OS/c25-18-16-7-4-8-20-17(16)21-19(26)24(18)14-11-22-9-12-23(13-10-22)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,20,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.262 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -3.88847	SlogP: 2.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0258254	Sterimol/B1: 2.71295	Sterimol/B2: 3.70108	Sterimol/B3: 3.96487
Sterimol/B4: 5.3881	Sterimol/L: 20.3406

Surface and Volume Properties
Accessible surface: 611.715	Positive charged surface: 395.535	Negative charged surface: 216.179	Volume: 345.375
Hydrophobic surface: 457.992	Hydrophilic surface: 153.723

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

MMs02967241
PUBCHEM-ZINC02959802