MMsINC Database Search


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MMsINC code: MMs01725814

Type: Neutral
Formula: C₁₄H₁₉N₃S

SMILES:

s1cccc1CN(CCN(C)C)c1ncccc1

InChI:

InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4766 kcal/mol

Physical Properties
Molecular Weight: 261.393 g/mol	logS: -1.83787	SlogP: 2.9777	Reactive groups: 0

Topological Properties
Globularity: 0.0950486	Sterimol/B1: 2.53423	Sterimol/B2: 3.98135	Sterimol/B3: 4.12868
Sterimol/B4: 7.83242	Sterimol/L: 13.3661

Surface and Volume Properties
Accessible surface: 503.253	Positive charged surface: 353.84	Negative charged surface: 149.412	Volume: 270.375
Hydrophobic surface: 482.735	Hydrophilic surface: 20.518

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

MMs01725815
FDA-ZINC02510048