MMsINC Database Search


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MMsINC code: MMs00075757

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(Cc1nc2c(n1Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H18N2O/c1-3-9-17(10-4-1)15-23-20-14-8-7-13-19(20)22-21(23)16-24-18-11-5-2-6-12-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.455 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.11659	SlogP: 5.1964	Reactive groups: 0

Topological Properties
Globularity: 0.100947	Sterimol/B1: 2.35769	Sterimol/B2: 2.95434	Sterimol/B3: 4.39996
Sterimol/B4: 8.7906	Sterimol/L: 15.7618

Surface and Volume Properties
Accessible surface: 551.871	Positive charged surface: 308.894	Negative charged surface: 242.977	Volume: 319
Hydrophobic surface: 507.612	Hydrophilic surface: 44.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.