MMsINC Database Search


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MMsINC code: MMs00675874

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1)CCc1ncccc1)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C26H22N2O/c29-26(24-15-13-20-12-11-19-6-4-9-23(24)25(19)20)28-22-8-3-5-18(17-22)10-14-21-7-1-2-16-27-21/h1-9,13,15-17H,10-12,14H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.18 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -6.83773	SlogP: 5.37078	Reactive groups: 0

Topological Properties
Globularity: 0.0204275	Sterimol/B1: 2.67974	Sterimol/B2: 3.84127	Sterimol/B3: 4.04651
Sterimol/B4: 6.26512	Sterimol/L: 20.9139

Surface and Volume Properties
Accessible surface: 676.672	Positive charged surface: 417.876	Negative charged surface: 248.538	Volume: 381
Hydrophobic surface: 640.288	Hydrophilic surface: 36.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.