MMsINC Database Search


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MMsINC code: MMs02120030

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(C)c1nc(N2CCN(CC2)c2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4OS/c1-25-18-10-6-5-9-17(18)23-11-13-24(14-12-23)19-15-7-3-4-8-16(15)21-20(22-19)26-2/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.402 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -5.9172	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0387048	Sterimol/B1: 3.09214	Sterimol/B2: 3.50994	Sterimol/B3: 3.65733
Sterimol/B4: 8.53883	Sterimol/L: 16.5924

Surface and Volume Properties
Accessible surface: 642.813	Positive charged surface: 433.586	Negative charged surface: 205.212	Volume: 352.5
Hydrophobic surface: 546.046	Hydrophilic surface: 96.767

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.