MMsINC Database Search


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MMsINC code: MMs02757039

Type: Neutral
Formula: C₂₁H₂₅N₃OS

SMILES:

s1c2c(CCCC2)c(C(=O)NC2CCCCC2)c1\N=C\c1ccncc1

InChI:

InChI=1/C21H25N3OS/c25-20(24-16-6-2-1-3-7-16)19-17-8-4-5-9-18(17)26-21(19)23-14-15-10-12-22-13-11-15/h10-14,16H,1-9H2,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4245 kcal/mol

Physical Properties
Molecular Weight: 367.517 g/mol	logS: -4.72257	SlogP: 4.83494	Reactive groups: 0

Topological Properties
Globularity: 0.0622937	Sterimol/B1: 3.24861	Sterimol/B2: 3.79049	Sterimol/B3: 5.95541
Sterimol/B4: 7.99433	Sterimol/L: 15.7695

Surface and Volume Properties
Accessible surface: 640.374	Positive charged surface: 467.699	Negative charged surface: 172.675	Volume: 363.125
Hydrophobic surface: 573.718	Hydrophilic surface: 66.656

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.