MMsINC Database Search


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MMsINC code: MMs03882345

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1ccnc1CN(C(=O)c1cc2c(nc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C22H19N3OS/c26-22(19-14-18-8-4-5-9-20(18)24-15-19)25(16-21-23-11-13-27-21)12-10-17-6-2-1-3-7-17/h1-9,11,13-15H,10,12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.467 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -4.31228	SlogP: 4.84277	Reactive groups: 0

Topological Properties
Globularity: 0.11898	Sterimol/B1: 2.39961	Sterimol/B2: 3.23793	Sterimol/B3: 4.70649
Sterimol/B4: 12.0915	Sterimol/L: 14.3748

Surface and Volume Properties
Accessible surface: 618.731	Positive charged surface: 346.27	Negative charged surface: 267.568	Volume: 358
Hydrophobic surface: 562.508	Hydrophilic surface: 56.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.