MMsINC Database Search


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MMsINC code: MMs02598855

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O1c2c(/C(=N\c3ccc(N(C)C)cc3)/C=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C26H26N2O2/c1-17-14-18(2)26-23(27-20-8-10-21(11-9-20)28(3)4)16-24(30-25(26)15-17)19-6-12-22(29-5)13-7-19/h6-16H,1-5H3/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.71 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -7.39275	SlogP: 5.93234	Reactive groups: 0

Topological Properties
Globularity: 0.0305465	Sterimol/B1: 2.99425	Sterimol/B2: 3.17415	Sterimol/B3: 5.49346
Sterimol/B4: 8.68687	Sterimol/L: 16.9858

Surface and Volume Properties
Accessible surface: 698.098	Positive charged surface: 487.58	Negative charged surface: 210.519	Volume: 406.875
Hydrophobic surface: 681.929	Hydrophilic surface: 16.169

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.