MMsINC Database Search


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MMsINC code: MMs01163111

Type: Neutral
Formula: C₂₀H₂₈N₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CCCCC)C)Cc1ccccc1

InChI:

InChI=1/C20H28N4OS/c1-3-4-6-11-19(25)24-13-12-23(15-16(24)2)20-21-18(22-26-20)14-17-9-7-5-8-10-17/h5,7-10,16H,3-4,6,11-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.564 kcal/mol

Physical Properties
Molecular Weight: 372.537 g/mol	logS: -5.18267	SlogP: 3.74627	Reactive groups: 0

Topological Properties
Globularity: 0.0473686	Sterimol/B1: 2.90164	Sterimol/B2: 3.5445	Sterimol/B3: 4.11742
Sterimol/B4: 9.12421	Sterimol/L: 18.5629

Surface and Volume Properties
Accessible surface: 685.25	Positive charged surface: 513.105	Negative charged surface: 172.145	Volume: 369.75
Hydrophobic surface: 579.836	Hydrophilic surface: 105.414

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.