MMsINC Database Search


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MMsINC code: MMs01025094

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C26H26N2O2/c1-18-8-11-20(12-9-18)15-27-16-23-22-13-10-19(2)14-24(22)28(25(23)26(29)30)17-21-6-4-3-5-7-21/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)=76.9463 kcal/mol

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

Topological Properties
Globularity: 0.0687608	Sterimol/B1: 2.32493	Sterimol/B2: 5.45286	Sterimol/B3: 5.51362
Sterimol/B4: 7.01576	Sterimol/L: 19.2106

Surface and Volume Properties
Accessible surface: 707.946	Positive charged surface: 420.98	Negative charged surface: 281.266	Volume: 407.875
Hydrophobic surface: 608.072	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.