MMsINC Database Search


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MMsINC code: MMs00536538

Type: Neutral
Formula: C₂₆H₂₁NO₂

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)\C=N\c1ccc(cc1C)C

InChI:

InChI=1/C26H21NO2/c1-18-10-15-25(19(2)16-18)27-17-20-11-13-22(14-12-20)29-26(28)24-9-5-7-21-6-3-4-8-23(21)24/h3-17H,1-2H3/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.614 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -7.93595	SlogP: 6.42644	Reactive groups: 0

Topological Properties
Globularity: 0.0386947	Sterimol/B1: 3.38487	Sterimol/B2: 4.37259	Sterimol/B3: 4.51383
Sterimol/B4: 4.62729	Sterimol/L: 21.8306

Surface and Volume Properties
Accessible surface: 701.126	Positive charged surface: 393.572	Negative charged surface: 295.862	Volume: 385.125
Hydrophobic surface: 664.867	Hydrophilic surface: 36.259

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: 1

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Ions/Tautomers related molecules: no related molecules available.