MMsINC Database Search


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MMsINC code: MMs03637568

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(CC=1CCCCC=1)Cc1cccnc1

InChI:

InChI=1/C21H25N3OS/c1-25-20-11-9-19(10-12-20)23-21(26)24(15-17-6-3-2-4-7-17)16-18-8-5-13-22-14-18/h5-6,8-14H,2-4,7,15-16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.546 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -5.1079	SlogP: 5.056	Reactive groups: 0

Topological Properties
Globularity: 0.0870049	Sterimol/B1: 3.33777	Sterimol/B2: 4.33544	Sterimol/B3: 4.39277
Sterimol/B4: 9.53352	Sterimol/L: 16.8086

Surface and Volume Properties
Accessible surface: 633.545	Positive charged surface: 450.129	Negative charged surface: 183.416	Volume: 366.125
Hydrophobic surface: 546.821	Hydrophilic surface: 86.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.