MMsINC Database Search


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MMsINC code: MMs00879296

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n12ncnc1NC(CC2c1ccc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C20H22N4/c1-3-15-6-10-16(11-7-15)18-12-19(17-8-4-14(2)5-9-17)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6795 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.62506	SlogP: 4.48619	Reactive groups: 0

Topological Properties
Globularity: 0.125747	Sterimol/B1: 3.57022	Sterimol/B2: 4.06804	Sterimol/B3: 5.22274
Sterimol/B4: 6.13554	Sterimol/L: 16.9109

Surface and Volume Properties
Accessible surface: 586.267	Positive charged surface: 385.889	Negative charged surface: 200.378	Volume: 323.875
Hydrophobic surface: 463.11	Hydrophilic surface: 123.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.