MMsINC Database Search


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MMsINC code: MMs00495749

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(NCCc1c2c(ccc1)cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H18N2O/c25-22(21-13-12-18-7-2-4-11-20(18)24-21)23-15-14-17-9-5-8-16-6-1-3-10-19(16)17/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6083 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.97972	SlogP: 4.36047	Reactive groups: 0

Topological Properties
Globularity: 0.0760063	Sterimol/B1: 2.60066	Sterimol/B2: 4.25078	Sterimol/B3: 4.91389
Sterimol/B4: 7.20007	Sterimol/L: 18.4856

Surface and Volume Properties
Accessible surface: 600.881	Positive charged surface: 325.773	Negative charged surface: 260.437	Volume: 326.75
Hydrophobic surface: 533.623	Hydrophilic surface: 67.258

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.