MMsINC Database Search


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MMsINC code: MMs00179587

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C21H20N4/c1-12-8-13(2)20-16(9-12)19-10-14(3)24-25(19)21(23-20)17-11-22-18-7-5-4-6-15(17)18/h4-11,21-23H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.764 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.94172	SlogP: 5.02456	Reactive groups: 0

Topological Properties
Globularity: 0.177324	Sterimol/B1: 2.35274	Sterimol/B2: 4.86845	Sterimol/B3: 5.86153
Sterimol/B4: 6.99908	Sterimol/L: 14.8688

Surface and Volume Properties
Accessible surface: 581.493	Positive charged surface: 352.871	Negative charged surface: 223.977	Volume: 330.25
Hydrophobic surface: 509.912	Hydrophilic surface: 71.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.