MMsINC Database Search


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MMsINC code: MMs00128926

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1nc(n(c1-c1ccc(cc1)C)-c1ccc(cc1)C)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.343 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -6.76227	SlogP: 4.61314	Reactive groups: 0

Topological Properties
Globularity: 0.0563331	Sterimol/B1: 3.31355	Sterimol/B2: 3.62216	Sterimol/B3: 4.88615
Sterimol/B4: 6.65118	Sterimol/L: 15.7967

Surface and Volume Properties
Accessible surface: 575.08	Positive charged surface: 360.433	Negative charged surface: 214.647	Volume: 324.75
Hydrophobic surface: 521.694	Hydrophilic surface: 53.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.