MMsINC Database Search


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MMsINC code: MMs02645030

Type: Neutral
Formula: C₁₇H₂₂N₄OS

SMILES:

S=C(Nc1ccccc1OC)NCC(N(C)C)c1cccnc1

InChI:

InChI=1/C17H22N4OS/c1-21(2)15(13-7-6-10-18-11-13)12-19-17(23)20-14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H2,19,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.173 kcal/mol

Physical Properties
Molecular Weight: 330.456 g/mol	logS: -3.10286	SlogP: 2.775	Reactive groups: 0

Topological Properties
Globularity: 0.0631485	Sterimol/B1: 2.5062	Sterimol/B2: 3.31178	Sterimol/B3: 4.70076
Sterimol/B4: 6.99536	Sterimol/L: 16.8081

Surface and Volume Properties
Accessible surface: 594.977	Positive charged surface: 429.607	Negative charged surface: 165.37	Volume: 324.125
Hydrophobic surface: 502.242	Hydrophilic surface: 92.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02645031
PUBCHEM-ZINC00245264