MMsINC Database Search


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MMsINC code: MMs02579068

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ccc(N(C)C)cc2)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C26H26N2O2/c1-5-29-22-14-15-25-23(16-22)24(27-20-10-12-21(13-11-20)28(3)4)17-26(30-25)19-8-6-18(2)7-9-19/h6-17H,5H2,1-4H3/b27-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.245 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -7.24604	SlogP: 6.01402	Reactive groups: 0

Topological Properties
Globularity: 0.0259697	Sterimol/B1: 3.22058	Sterimol/B2: 3.40989	Sterimol/B3: 4.82328
Sterimol/B4: 10.2232	Sterimol/L: 18.4928

Surface and Volume Properties
Accessible surface: 721.218	Positive charged surface: 496.179	Negative charged surface: 225.039	Volume: 406.875
Hydrophobic surface: 679.291	Hydrophilic surface: 41.927

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.