MMsINC Database Search


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MMsINC code: MMs02911763

Type: Neutral
Formula: C₂₅H₂₀N₄

SMILES:

n1cnc2n(cc(c2c1NCc1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H20N4/c1-4-10-19(11-5-1)16-26-24-23-22(20-12-6-2-7-13-20)17-29(25(23)28-18-27-24)21-14-8-3-9-15-21/h1-15,17-18H,16H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.745 kcal/mol

Physical Properties
Molecular Weight: 376.463 g/mol	logS: -7.83457	SlogP: 5.966	Reactive groups: 0

Topological Properties
Globularity: 0.0637803	Sterimol/B1: 3.61414	Sterimol/B2: 3.66145	Sterimol/B3: 5.50921
Sterimol/B4: 6.21376	Sterimol/L: 18.5399

Surface and Volume Properties
Accessible surface: 642.283	Positive charged surface: 391.238	Negative charged surface: 245.915	Volume: 380.75
Hydrophobic surface: 570.859	Hydrophilic surface: 71.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.