MMsINC Database Search


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MMsINC code: MMs02008150

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H18N4O/c1-14-9-15(2)11-17(10-14)20(26)23-18-6-3-5-16(12-18)19-13-25-8-4-7-22-21(25)24-19/h3-13H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.948 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.37611	SlogP: 4.60584	Reactive groups: 0

Topological Properties
Globularity: 0.0236149	Sterimol/B1: 2.56466	Sterimol/B2: 4.5847	Sterimol/B3: 5.0268
Sterimol/B4: 6.71332	Sterimol/L: 18.4349

Surface and Volume Properties
Accessible surface: 616.729	Positive charged surface: 360.436	Negative charged surface: 256.293	Volume: 336.125
Hydrophobic surface: 494.787	Hydrophilic surface: 121.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.