MMsINC Database Search


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MMsINC code: MMs01680231

Type: Tautomer
Formula: C₂₃H₁₈N₄

SMILES:

n1c2c(n(C)c1-c1cnn(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C23H18N4/c1-26-21-15-9-8-14-20(21)25-23(26)19-16-24-27(18-12-6-3-7-13-18)22(19)17-10-4-2-5-11-17/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.404 kcal/mol

Physical Properties
Molecular Weight: 350.425 g/mol	logS: -6.93334	SlogP: 5.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0696596	Sterimol/B1: 2.43487	Sterimol/B2: 2.48484	Sterimol/B3: 4.66614
Sterimol/B4: 8.74686	Sterimol/L: 17.0599

Surface and Volume Properties
Accessible surface: 594.63	Positive charged surface: 352.316	Negative charged surface: 242.314	Volume: 352
Hydrophobic surface: 562.636	Hydrophilic surface: 31.994

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

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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Parent related molecule:

MMs01680230
ENAMINE-ZINC06589183