MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03262389

Type: Neutral
Formula: C₂₅H₂₀NO₂+

SMILES:

OC(=O)c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H19NO2/c1-18-12-14-22(15-13-18)26-23(20-10-6-3-7-11-20)16-21(17-24(26)25(27)28)19-8-4-2-5-9-19/h2-17H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.877 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -7.23802	SlogP: 5.30392	Reactive groups: 0

Topological Properties
Globularity: 0.0445691	Sterimol/B1: 3.44137	Sterimol/B2: 3.56254	Sterimol/B3: 4.68225
Sterimol/B4: 7.60678	Sterimol/L: 17.1364

Surface and Volume Properties
Accessible surface: 607.545	Positive charged surface: 335.544	Negative charged surface: 260.228	Volume: 363.625
Hydrophobic surface: 530.238	Hydrophilic surface: 77.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03262390
PUBCHEM-ZINC05416880