MMsINC Database Search


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

MMsINC code: MMs03393626

Type: Neutral
Formula: C₂₄H₁₉N₂O₃+

SMILES:

O=C1C(C(=O)\C=C/c2ccccc2)C(\[N+](=C\2/NC=CC=C/2)\C1=O)c1cccc
c1

InChI:

InChI=1/C24H18N2O3/c27-19(15-14-17-9-3-1-4-10-17)21-22(18-11-5-2-6-12-18)26(24(29)23(21)28)20-13-7-8-16-25-20/h1-16,21-22H/p+1/b15-14-/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.974 kcal/mol

Physical Properties
Molecular Weight: 383.427 g/mol	logS: -5.65168	SlogP: 2.9153	Reactive groups: 1

Topological Properties
Globularity: 0.167163	Sterimol/B1: 2.62377	Sterimol/B2: 3.88643	Sterimol/B3: 5.87449
Sterimol/B4: 7.00415	Sterimol/L: 15.4492

Surface and Volume Properties
Accessible surface: 599.995	Positive charged surface: 368.097	Negative charged surface: 231.898	Volume: 362.625
Hydrophobic surface: 509	Hydrophilic surface: 90.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03393627
PUBCHEM-ZINC05807401