MMsINC Database Search


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MMsINC code: MMs01605309

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

OC(C)c1nc2c(n1CN1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C20H24N4O/c1-16(25)20-21-18-9-5-6-10-19(18)24(20)15-22-11-13-23(14-12-22)17-7-3-2-4-8-17/h2-10,16,25H,11-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.914 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.10262	SlogP: 3.2312	Reactive groups: 0

Topological Properties
Globularity: 0.095794	Sterimol/B1: 2.55681	Sterimol/B2: 3.7954	Sterimol/B3: 4.19989
Sterimol/B4: 9.02785	Sterimol/L: 15.5645

Surface and Volume Properties
Accessible surface: 600.818	Positive charged surface: 391.619	Negative charged surface: 209.198	Volume: 338.75
Hydrophobic surface: 495.788	Hydrophilic surface: 105.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.