MMsINC Database Search


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MMsINC code: MMs00693067

Type: Neutral
Formula: C₂₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C28H20N2O2/c31-27(29-25-15-13-19-5-1-3-7-23(19)17-25)21-9-11-22(12-10-21)28(32)30-26-16-14-20-6-2-4-8-24(20)18-26/h1-18H,(H,29,31)(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.661 kcal/mol

Physical Properties
Molecular Weight: 416.48 g/mol	logS: -9.08062	SlogP: 6.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0143117	Sterimol/B1: 2.77984	Sterimol/B2: 3.52466	Sterimol/B3: 3.58016
Sterimol/B4: 5.13862	Sterimol/L: 24.7938

Surface and Volume Properties
Accessible surface: 710.75	Positive charged surface: 361.539	Negative charged surface: 328.263	Volume: 405.375
Hydrophobic surface: 635.808	Hydrophilic surface: 74.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.