MMsINC Database Search


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MMsINC code: MMs00723102

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ccc(cc1)CCCC)Nc1ncccc1

InChI:

InChI=1/C16H19N3S/c1-2-3-6-13-8-10-14(11-9-13)18-16(20)19-15-7-4-5-12-17-15/h4-5,7-12H,2-3,6H2,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.329 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -5.54139	SlogP: 4.23307	Reactive groups: 0

Topological Properties
Globularity: 0.0284758	Sterimol/B1: 2.43029	Sterimol/B2: 4.07391	Sterimol/B3: 4.39337
Sterimol/B4: 4.40247	Sterimol/L: 19.247

Surface and Volume Properties
Accessible surface: 556.778	Positive charged surface: 367.762	Negative charged surface: 189.016	Volume: 286.875
Hydrophobic surface: 437.68	Hydrophilic surface: 119.098

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.