MMsINC Database Search


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MMsINC code: MMs01559745

Type: Neutral
Formula: C₂₄H₁₉N₂O₃+

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C(=O)c1ccccc1)/c1[nH+]c2c([nH]1)cccc2
)C

InChI:

InChI=1/C24H18N2O3/c1-29-24(28)18-13-11-16(12-14-18)15-19(22(27)17-7-3-2-4-8-17)23-25-20-9-5-6-10-21(20)26-23/h2-15H,1H3,(H,25,26)/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6394 kcal/mol

Physical Properties
Molecular Weight: 383.427 g/mol	logS: -6.34986	SlogP: 4.1921	Reactive groups: 1

Topological Properties
Globularity: 0.105208	Sterimol/B1: 3.65456	Sterimol/B2: 4.40894	Sterimol/B3: 4.95144
Sterimol/B4: 7.29869	Sterimol/L: 17.8324

Surface and Volume Properties
Accessible surface: 658.189	Positive charged surface: 404.641	Negative charged surface: 253.549	Volume: 373.875
Hydrophobic surface: 556.312	Hydrophilic surface: 101.877

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

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

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Ions/Tautomers related molecules

MMs01559746
ENAMINE-ZINC04865216