MMsINC Database Search


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MMsINC code: MMs00654883

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

s1c(-c2ccccc2)c(cc1C(=O)N1CCN(CC1)c1ncccn1)C

InChI:

InChI=1/C20H20N4OS/c1-15-14-17(26-18(15)16-6-3-2-4-7-16)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)=144.976 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -5.16253	SlogP: 3.47592	Reactive groups: 0

Topological Properties
Globularity: 0.033282	Sterimol/B1: 2.34646	Sterimol/B2: 3.15831	Sterimol/B3: 4.93922
Sterimol/B4: 7.50042	Sterimol/L: 18.3787

Surface and Volume Properties
Accessible surface: 625.517	Positive charged surface: 420.245	Negative charged surface: 205.272	Volume: 344.375
Hydrophobic surface: 559.363	Hydrophilic surface: 66.154

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.