MMsINC Database Search


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MMsINC code: MMs03240869

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C1c2c(N(CC1c1ccccc1)C)cccc2

InChI:

InChI=1/C22H20N4/c1-25-15-18(16-9-3-2-4-10-16)22(17-11-5-7-13-20(17)25)26-21-14-8-6-12-19(21)23-24-26/h2-14,18,22H,15H2,1H3/t18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.28 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.59875	SlogP: 4.3498	Reactive groups: 0

Topological Properties
Globularity: 0.150287	Sterimol/B1: 3.68478	Sterimol/B2: 4.14786	Sterimol/B3: 4.16913
Sterimol/B4: 7.19212	Sterimol/L: 13.289

Surface and Volume Properties
Accessible surface: 569.47	Positive charged surface: 340.768	Negative charged surface: 228.703	Volume: 337
Hydrophobic surface: 516.711	Hydrophilic surface: 52.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.