MMsINC Database Search


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MMsINC code: MMs00480734

Type: Neutral
Formula: C₂₁H₂₇N₃OS

SMILES:

S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(N(C)C)cc1)CO

InChI:

InChI=1/C21H27N3OS/c1-16(18-7-5-4-6-8-18)24(21-22-13-20(15-25)26-21)14-17-9-11-19(12-10-17)23(2)3/h4-12,16,20,25H,13-15H2,1-3H3/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.286 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -4.53645	SlogP: 4.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0939766	Sterimol/B1: 2.6195	Sterimol/B2: 3.05147	Sterimol/B3: 5.24022
Sterimol/B4: 8.00414	Sterimol/L: 16.7353

Surface and Volume Properties
Accessible surface: 627.533	Positive charged surface: 472.791	Negative charged surface: 154.742	Volume: 374.875
Hydrophobic surface: 550.362	Hydrophilic surface: 77.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.