MMsINC Database Search


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MMsINC code: MMs01423336

Type: Neutral
Formula: C₁₉H₂₄N₄OS

SMILES:

s1c2CCC(Cc2cc1C(=O)N1CCN(CC1)c1ncccn1)CC

InChI:

InChI=1/C19H24N4OS/c1-2-14-4-5-16-15(12-14)13-17(25-16)18(24)22-8-10-23(11-9-22)19-20-6-3-7-21-19/h3,6-7,13-14H,2,4-5,8-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.949 kcal/mol

Physical Properties
Molecular Weight: 356.494 g/mol	logS: -4.72613	SlogP: 3.01534	Reactive groups: 0

Topological Properties
Globularity: 0.0721281	Sterimol/B1: 2.50473	Sterimol/B2: 4.61143	Sterimol/B3: 5.26959
Sterimol/B4: 5.64448	Sterimol/L: 18.5683

Surface and Volume Properties
Accessible surface: 618.876	Positive charged surface: 474.377	Negative charged surface: 144.499	Volume: 343.625
Hydrophobic surface: 528.891	Hydrophilic surface: 89.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.