MMsINC Database Search


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MMsINC code: MMs00283493

Type: Ionized
Formula: C₂₅H₂₁NO

SMILES:

[O-]CC[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21NO/c27-17-16-26-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(26)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.585 kcal/mol

Physical Properties
Molecular Weight: 351.449 g/mol	logS: -7.08208	SlogP: 5.672	Reactive groups: 0

Topological Properties
Globularity: 0.176326	Sterimol/B1: 3.58091	Sterimol/B2: 4.24228	Sterimol/B3: 7.32135
Sterimol/B4: 7.43896	Sterimol/L: 15.1182

Surface and Volume Properties
Accessible surface: 636.387	Positive charged surface: 344.51	Negative charged surface: 286.066	Volume: 369.75
Hydrophobic surface: 578.145	Hydrophilic surface: 58.242

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

search links for this molecule:

Parent related molecule:

MMs00283492
ASINEX-ZINC03014449