MMsINC Database Search


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MMsINC code: MMs00909941

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H21NO2/c27-19(17-28-25-15-7-9-18-8-1-2-10-20(18)25)16-26-23-13-5-3-11-21(23)22-12-4-6-14-24(22)26/h1-15,19,27H,16-17H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.391 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -6.93553	SlogP: 5.654	Reactive groups: 0

Topological Properties
Globularity: 0.105778	Sterimol/B1: 3.03496	Sterimol/B2: 5.8139	Sterimol/B3: 6.08016
Sterimol/B4: 7.01873	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 648.13	Positive charged surface: 347.953	Negative charged surface: 278.266	Volume: 368.5
Hydrophobic surface: 618.255	Hydrophilic surface: 29.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.