MMsINC Database Search


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MMsINC code: MMs01387960

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2c(cccc2)c(c1)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-2-6-19(7-3-1)23-18-25(26-24-9-5-4-8-22(23)24)20-10-12-21(13-11-20)27-14-16-28-17-15-27/h1-13,18H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.526 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.01387	SlogP: 5.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0244426	Sterimol/B1: 2.32797	Sterimol/B2: 3.09069	Sterimol/B3: 3.29183
Sterimol/B4: 9.803	Sterimol/L: 17.121

Surface and Volume Properties
Accessible surface: 645.202	Positive charged surface: 398.099	Negative charged surface: 233.289	Volume: 370.875
Hydrophobic surface: 599.584	Hydrophilic surface: 45.618

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.