MMsINC Database Search


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MMsINC code: MMs02967239

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCCN(CC)c1cc(ccc1)C

InChI:

InChI=1/C19H22N4OS/c1-3-22(15-8-4-7-14(2)13-15)11-6-12-23-18(24)16-9-5-10-20-17(16)21-19(23)25/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0637 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -4.84464	SlogP: 3.45922	Reactive groups: 0

Topological Properties
Globularity: 0.0771964	Sterimol/B1: 2.8363	Sterimol/B2: 3.68362	Sterimol/B3: 3.79193
Sterimol/B4: 8.04287	Sterimol/L: 16.9451

Surface and Volume Properties
Accessible surface: 619.333	Positive charged surface: 385.638	Negative charged surface: 233.695	Volume: 344.625
Hydrophobic surface: 441.77	Hydrophilic surface: 177.563

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: no related molecules available.