MMsINC Database Search


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MMsINC code: MMs00632624

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

Oc1ccccc1Nc1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6773 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.87015	SlogP: 4.9575	Reactive groups: 0

Topological Properties
Globularity: 0.0494263	Sterimol/B1: 3.60765	Sterimol/B2: 3.62141	Sterimol/B3: 4.09156
Sterimol/B4: 7.75673	Sterimol/L: 18.3989

Surface and Volume Properties
Accessible surface: 627.109	Positive charged surface: 372.326	Negative charged surface: 249.094	Volume: 333.625
Hydrophobic surface: 515.3	Hydrophilic surface: 111.809

Pharmacophoric Properties
Hydrogen bond donors: 3	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.