MMsINC Database Search


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MMsINC code: MMs00707293

Type: Neutral
Formula: C₁₉H₂₈N₄OS

SMILES:

S=C(NC1CCCC1)N1CCN(CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N4OS/c1-15-6-8-17(9-7-15)20-18(24)14-22-10-12-23(13-11-22)19(25)21-16-4-2-3-5-16/h6-9,16H,2-5,10-14H2,1H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.128 kcal/mol

Physical Properties
Molecular Weight: 360.526 g/mol	logS: -4.42492	SlogP: 2.36822	Reactive groups: 0

Topological Properties
Globularity: 0.0366024	Sterimol/B1: 3.14608	Sterimol/B2: 3.80197	Sterimol/B3: 3.93282
Sterimol/B4: 5.0003	Sterimol/L: 21.1489

Surface and Volume Properties
Accessible surface: 664.112	Positive charged surface: 473.718	Negative charged surface: 190.393	Volume: 360.625
Hydrophobic surface: 570.869	Hydrophilic surface: 93.243

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00707294
CHEMBRIDGE-ZINC02326206