MMsINC Database Search


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MMsINC code: MMs01776347

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

Oc1ccccc1-c1nc(NCCCN(C)C)c2c(n1)cccc2

InChI:

InChI=1/C19H22N4O/c1-23(2)13-7-12-20-18-14-8-3-5-10-16(14)21-19(22-18)15-9-4-6-11-17(15)24/h3-6,8-11,24H,7,12-13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.902 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.66551	SlogP: 3.366	Reactive groups: 0

Topological Properties
Globularity: 0.0213189	Sterimol/B1: 2.43895	Sterimol/B2: 3.81428	Sterimol/B3: 5.26293
Sterimol/B4: 8.52156	Sterimol/L: 16.2787

Surface and Volume Properties
Accessible surface: 610.178	Positive charged surface: 431.738	Negative charged surface: 166.503	Volume: 329.5
Hydrophobic surface: 528.043	Hydrophilic surface: 82.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01776348
IBS-ZINC01812178