MMsINC Database Search


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MMsINC code: MMs00542522

Type: Neutral
Formula: C₂₆H₂₁NO

SMILES:

O1C(c2c(NC1c1ccccc1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21NO/c1-4-12-20(13-5-1)25-27-24-19-11-10-18-23(24)26(28-25,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,25,27H/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.477 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -6.63081	SlogP: 6.5264	Reactive groups: 0

Topological Properties
Globularity: 0.41798	Sterimol/B1: 3.85364	Sterimol/B2: 4.84369	Sterimol/B3: 6.96092
Sterimol/B4: 7.38961	Sterimol/L: 14.297

Surface and Volume Properties
Accessible surface: 609.863	Positive charged surface: 331.559	Negative charged surface: 278.304	Volume: 368
Hydrophobic surface: 599.729	Hydrophilic surface: 10.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.