MMsINC Database Search


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MMsINC code: MMs00096898

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1cccc1C(=O)N1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3OS/c22-18(17-6-3-11-23-17)21-9-7-20(8-10-21)13-14-12-19-16-5-2-1-4-15(14)16/h1-6,11-12,19H,7-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9435 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -3.33622	SlogP: 3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0809242	Sterimol/B1: 2.41779	Sterimol/B2: 2.81956	Sterimol/B3: 4.68049
Sterimol/B4: 7.88603	Sterimol/L: 14.0973

Surface and Volume Properties
Accessible surface: 559.067	Positive charged surface: 334.476	Negative charged surface: 221.613	Volume: 308.75
Hydrophobic surface: 465.229	Hydrophilic surface: 93.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00096899
ASINEX-ZINC00239776