MMsINC Database Search


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MMsINC code: MMs02008323

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C)c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O/c1-14-7-9-16(10-8-14)20(26)23-18-6-3-5-17(13-18)19-15(2)25-12-4-11-22-21(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)=104.155 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.21558	SlogP: 4.60584	Reactive groups: 0

Topological Properties
Globularity: 0.0274106	Sterimol/B1: 3.14401	Sterimol/B2: 3.33277	Sterimol/B3: 4.35488
Sterimol/B4: 7.50152	Sterimol/L: 18.6986

Surface and Volume Properties
Accessible surface: 611.295	Positive charged surface: 354.09	Negative charged surface: 257.206	Volume: 333.875
Hydrophobic surface: 497.871	Hydrophilic surface: 113.424

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.