MMsINC Database Search


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MMsINC code: MMs00918720

Type: Neutral
Formula: C₂₅H₁₈N₂O

SMILES:

O=C1N(c2c(C=C1c1nc3c(cc1)cccc3)cccc2)Cc1ccccc1

InChI:

InChI=1/C25H18N2O/c28-25-21(23-15-14-19-10-4-6-12-22(19)26-23)16-20-11-5-7-13-24(20)27(25)17-18-8-2-1-3-9-18/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.39 kcal/mol

Physical Properties
Molecular Weight: 362.432 g/mol	logS: -6.39605	SlogP: 5.5886	Reactive groups: 0

Topological Properties
Globularity: 0.059541	Sterimol/B1: 2.26705	Sterimol/B2: 2.60398	Sterimol/B3: 5.2621
Sterimol/B4: 9.60218	Sterimol/L: 16.166

Surface and Volume Properties
Accessible surface: 612.234	Positive charged surface: 327.482	Negative charged surface: 279.217	Volume: 357.125
Hydrophobic surface: 566.479	Hydrophilic surface: 45.755

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: 0

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Ions/Tautomers related molecules: no related molecules available.