MMsINC Database Search


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MMsINC code: MMs00283492

Type: Neutral
Formula: C₂₅H₂₂NO+

SMILES:

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

InChI:

InChI=1/C25H22NO/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/h1-15,18-19,27H,16-17H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=360.945 kcal/mol

Physical Properties
Molecular Weight: 352.457 g/mol	logS: -7.01056	SlogP: 5.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0385696	Sterimol/B1: 2.71166	Sterimol/B2: 3.17947	Sterimol/B3: 7.18212
Sterimol/B4: 7.21785	Sterimol/L: 14.8323

Surface and Volume Properties
Accessible surface: 598.428	Positive charged surface: 316.106	Negative charged surface: 263.167	Volume: 356.625
Hydrophobic surface: 537.684	Hydrophilic surface: 60.744

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

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Ions/Tautomers related molecules

MMs00283493
ASINEX-ZINC03014449