MMsINC Database Search


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MMsINC code: MMs00855053

Type: Tautomer
Formula: C₂₁H₁₈N₄

SMILES:

n12c(nc3c1cccc3)-c1c(N(CC)C2c2ccncc2)cccc1

InChI:

InChI=1/C21H18N4/c1-2-24-18-9-5-3-7-16(18)20-23-17-8-4-6-10-19(17)25(20)21(24)15-11-13-22-14-12-15/h3-14,21H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.131 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.1782	SlogP: 4.5806	Reactive groups: 0

Topological Properties
Globularity: 0.138669	Sterimol/B1: 2.50502	Sterimol/B2: 3.56776	Sterimol/B3: 5.45993
Sterimol/B4: 8.14273	Sterimol/L: 13.5638

Surface and Volume Properties
Accessible surface: 537.55	Positive charged surface: 345.47	Negative charged surface: 192.08	Volume: 319.375
Hydrophobic surface: 477.456	Hydrophilic surface: 60.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Parent related molecule:

MMs00855052
CHEMDIV-ZINC00542024