MMsINC Database Search


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MMsINC code: MMs03301756

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C26H22N2O/c1-17-11-12-20(18(2)15-17)24-16-22(21-8-4-5-9-23(21)27-24)26(29)28-14-13-19-7-3-6-10-25(19)28/h3-12,15-16H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.33 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -7.36431	SlogP: 5.72151	Reactive groups: 0

Topological Properties
Globularity: 0.199577	Sterimol/B1: 3.61122	Sterimol/B2: 4.03495	Sterimol/B3: 5.53998
Sterimol/B4: 8.9513	Sterimol/L: 14.9984

Surface and Volume Properties
Accessible surface: 629.796	Positive charged surface: 368.719	Negative charged surface: 254.774	Volume: 379.25
Hydrophobic surface: 589.342	Hydrophilic surface: 40.454

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.