MMsINC Database Search


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MMsINC code: MMs01063139

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16N2O/c24-21(13-16-9-5-8-15-6-1-3-10-19(15)16)23-18-12-17-7-2-4-11-20(17)22-14-18/h1-12,14H,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.196 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.88276	SlogP: 4.56917	Reactive groups: 0

Topological Properties
Globularity: 0.148648	Sterimol/B1: 2.40201	Sterimol/B2: 3.24935	Sterimol/B3: 5.73021
Sterimol/B4: 6.78405	Sterimol/L: 15.6456

Surface and Volume Properties
Accessible surface: 567.409	Positive charged surface: 325.92	Negative charged surface: 227.719	Volume: 308.625
Hydrophobic surface: 512.845	Hydrophilic surface: 54.564

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.