MMsINC Database Search


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MMsINC code: MMs01437839

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

OC(CNc1nc(nc2c1cccc2)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C21H18N4O/c26-19(15-7-2-1-3-8-15)14-23-21-17-10-4-5-11-18(17)24-20(25-21)16-9-6-12-22-13-16/h1-13,19,26H,14H2,(H,23,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9401 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.23502	SlogP: 3.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0515592	Sterimol/B1: 3.55664	Sterimol/B2: 3.73534	Sterimol/B3: 6.39615
Sterimol/B4: 7.76237	Sterimol/L: 15.4454

Surface and Volume Properties
Accessible surface: 620.355	Positive charged surface: 369.153	Negative charged surface: 239.018	Volume: 334.375
Hydrophobic surface: 522.484	Hydrophilic surface: 97.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.