MMsINC Database Search


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MMsINC code: MMs01645148

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

OCc1nc2c(n1CC(=O)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C20H22N4O2/c25-15-19-21-17-8-4-5-9-18(17)24(19)14-20(26)23-12-10-22(11-13-23)16-6-2-1-3-7-16/h1-9,25H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.589 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.2386	SlogP: 2.4102	Reactive groups: 0

Topological Properties
Globularity: 0.0774761	Sterimol/B1: 3.32757	Sterimol/B2: 4.16161	Sterimol/B3: 4.55938
Sterimol/B4: 6.66573	Sterimol/L: 17.5807

Surface and Volume Properties
Accessible surface: 614.398	Positive charged surface: 405.051	Negative charged surface: 209.347	Volume: 340.5
Hydrophobic surface: 502.388	Hydrophilic surface: 112.01

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.