MMsINC Database Search


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MMsINC code: MMs01058287

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C26H26N2O2/c1-18-7-11-20(12-8-18)15-27-16-23-22-5-3-4-6-24(22)28(25(23)26(29)30)17-21-13-9-19(2)10-14-21/h3-14,27H,15-17H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0149 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.91525	SlogP: 6.09364	Reactive groups: 0

Topological Properties
Globularity: 0.0624677	Sterimol/B1: 2.7662	Sterimol/B2: 4.35476	Sterimol/B3: 5.30621
Sterimol/B4: 7.0959	Sterimol/L: 20.5226

Surface and Volume Properties
Accessible surface: 710.965	Positive charged surface: 422.565	Negative charged surface: 282.7	Volume: 406.125
Hydrophobic surface: 611.091	Hydrophilic surface: 99.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.