MMsINC Database Search


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MMsINC code: MMs01973686

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

s1c2CCCCc2c2c1ncnc2N(Cc1ccccc1)CC

InChI:

InChI=1/C19H21N3S/c1-2-22(12-14-8-4-3-5-9-14)18-17-15-10-6-7-11-16(15)23-19(17)21-13-20-18/h3-5,8-9,13H,2,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.012 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -5.97526	SlogP: 4.86294	Reactive groups: 0

Topological Properties
Globularity: 0.171021	Sterimol/B1: 2.35903	Sterimol/B2: 4.99775	Sterimol/B3: 5.90628
Sterimol/B4: 6.42326	Sterimol/L: 13.7695

Surface and Volume Properties
Accessible surface: 543.098	Positive charged surface: 358.368	Negative charged surface: 183.103	Volume: 321.625
Hydrophobic surface: 450.515	Hydrophilic surface: 92.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.