MMsINC Database Search


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MMsINC code: MMs00887394

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C26H26N2O3/c1-2-30-24-14-8-5-11-21(24)27-15-17-28(18-16-27)26(29)25-19-9-3-6-12-22(19)31-23-13-7-4-10-20(23)25/h3-14,25H,2,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.766 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -5.92608	SlogP: 4.6717	Reactive groups: 0

Topological Properties
Globularity: 0.050864	Sterimol/B1: 3.37427	Sterimol/B2: 3.45872	Sterimol/B3: 4.01154
Sterimol/B4: 8.87973	Sterimol/L: 16.8071

Surface and Volume Properties
Accessible surface: 701.508	Positive charged surface: 449.48	Negative charged surface: 252.029	Volume: 407.75
Hydrophobic surface: 644.504	Hydrophilic surface: 57.004

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.