MMsINC Database Search


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MMsINC code: MMs02446462

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(Nc1c2c(nc3c1cccc3)c1c(cccc1)c(C)c2C)C

InChI:

InChI=1/C21H18N2O/c1-12-13(2)19-20(16-9-5-4-8-15(12)16)23-18-11-7-6-10-17(18)21(19)22-14(3)24/h4-11H,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.45 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -6.85527	SlogP: 5.11644	Reactive groups: 0

Topological Properties
Globularity: 0.034167	Sterimol/B1: 2.52365	Sterimol/B2: 3.04145	Sterimol/B3: 3.78604
Sterimol/B4: 8.51332	Sterimol/L: 14.1677

Surface and Volume Properties
Accessible surface: 528.911	Positive charged surface: 284.864	Negative charged surface: 225.842	Volume: 310.25
Hydrophobic surface: 469.994	Hydrophilic surface: 58.917

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: 1

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Ions/Tautomers related molecules: no related molecules available.