MMsINC Database Search


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MMsINC code: MMs00654898

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

s1cc(C(=O)N2CCN(CC2)c2ncccn2)c(-c2ccccc2)c1C

InChI:

InChI=1/C20H20N4OS/c1-15-18(16-6-3-2-4-7-16)17(14-26-15)19(25)23-10-12-24(13-11-23)20-21-8-5-9-22-20/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.821 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -5.19373	SlogP: 3.47592	Reactive groups: 0

Topological Properties
Globularity: 0.128113	Sterimol/B1: 3.02815	Sterimol/B2: 4.0436	Sterimol/B3: 6.0733
Sterimol/B4: 7.33684	Sterimol/L: 15.8899

Surface and Volume Properties
Accessible surface: 607.788	Positive charged surface: 405.671	Negative charged surface: 202.117	Volume: 346.25
Hydrophobic surface: 553.565	Hydrophilic surface: 54.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.