MMsINC Database Search


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MMsINC code: MMs01005845

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

s1cccc1CCNC(=O)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C18H22N4OS/c1-2-12-22-16(21-15-6-3-10-20-18(15)22)7-8-17(23)19-11-9-14-5-4-13-24-14/h3-6,10,13H,2,7-9,11-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7934 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -3.76387	SlogP: 3.46064	Reactive groups: 0

Topological Properties
Globularity: 0.0344757	Sterimol/B1: 2.21109	Sterimol/B2: 3.38539	Sterimol/B3: 3.47117
Sterimol/B4: 9.05159	Sterimol/L: 19.8831

Surface and Volume Properties
Accessible surface: 644.806	Positive charged surface: 422.973	Negative charged surface: 221.833	Volume: 336.875
Hydrophobic surface: 541.957	Hydrophilic surface: 102.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.