MMsINC Database Search


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MMsINC code: MMs00642191

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

O(CCn1c2c(nc1Cc1c3c(ccc1)cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C26H22N2O/c1-2-12-22(13-3-1)29-18-17-28-25-16-7-6-15-24(25)27-26(28)19-21-11-8-10-20-9-4-5-14-23(20)21/h1-16H,17-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.472 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -7.05594	SlogP: 6.12567	Reactive groups: 0

Topological Properties
Globularity: 0.160538	Sterimol/B1: 2.86496	Sterimol/B2: 5.56233	Sterimol/B3: 5.62945
Sterimol/B4: 7.93101	Sterimol/L: 15.3305

Surface and Volume Properties
Accessible surface: 642.627	Positive charged surface: 364.538	Negative charged surface: 267.262	Volume: 382.875
Hydrophobic surface: 621.313	Hydrophilic surface: 21.314

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: 0

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Ions/Tautomers related molecules: no related molecules available.