MMsINC Database Search


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MMsINC code: MMs00505545

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(NC(C)c2ccccc2)c2c(nc1N1CCCC1)cccc2

InChI:

InChI=1/C20H22N4/c1-15(16-9-3-2-4-10-16)21-19-17-11-5-6-12-18(17)22-20(23-19)24-13-7-8-14-24/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4758 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.41878	SlogP: 4.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0648531	Sterimol/B1: 2.23674	Sterimol/B2: 3.5731	Sterimol/B3: 5.10779
Sterimol/B4: 8.50931	Sterimol/L: 16.1897

Surface and Volume Properties
Accessible surface: 599.465	Positive charged surface: 384.643	Negative charged surface: 208.579	Volume: 325.25
Hydrophobic surface: 528.798	Hydrophilic surface: 70.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.