MMsINC Database Search


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MMsINC code: MMs00089532

Type: Neutral
Formula: C₂₀H₁₉N₃S

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NCc1ccccc1

InChI:

InChI=1/C20H19N3S/c24-20(22-15-18-4-2-1-3-5-18)23-19-8-6-16(7-9-19)14-17-10-12-21-13-11-17/h1-13H,14-15H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -5.27097	SlogP: 4.42537	Reactive groups: 0

Topological Properties
Globularity: 0.0463736	Sterimol/B1: 3.0314	Sterimol/B2: 3.91613	Sterimol/B3: 4.36138
Sterimol/B4: 5.17737	Sterimol/L: 19.3375

Surface and Volume Properties
Accessible surface: 620.194	Positive charged surface: 389.161	Negative charged surface: 231.033	Volume: 334
Hydrophobic surface: 512.117	Hydrophilic surface: 108.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.