MMsINC Database Search


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MMsINC code: MMs00792547

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

o1nc(nc1CN1CCN(CC1)c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C20H22N4O/c1-16-6-5-7-17(14-16)20-21-19(25-22-20)15-23-10-12-24(13-11-23)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.373 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.39969	SlogP: 3.63362	Reactive groups: 0

Topological Properties
Globularity: 0.0784581	Sterimol/B1: 2.74683	Sterimol/B2: 3.07353	Sterimol/B3: 5.30665
Sterimol/B4: 6.58824	Sterimol/L: 18.666

Surface and Volume Properties
Accessible surface: 620.288	Positive charged surface: 397.407	Negative charged surface: 222.882	Volume: 334.875
Hydrophobic surface: 552.672	Hydrophilic surface: 67.616

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

MMs00792548
CHEMBRIDGE-ZINC04820298