MMsINC Database Search


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MMsINC code: MMs00260236

Type: Neutral
Formula: C₂₆H₂₁N₂O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C(=O)Nc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H20N2O2/c29-25(22-15-13-21(14-16-22)20-8-3-1-4-9-20)19-28-17-7-10-23(18-28)26(30)27-24-11-5-2-6-12-24/h1-18H,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.594 kcal/mol

Physical Properties
Molecular Weight: 393.466 g/mol	logS: -6.49198	SlogP: 5.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0332295	Sterimol/B1: 3.5406	Sterimol/B2: 4.15359	Sterimol/B3: 4.20773
Sterimol/B4: 7.12801	Sterimol/L: 23.1032

Surface and Volume Properties
Accessible surface: 703.595	Positive charged surface: 378.799	Negative charged surface: 313.724	Volume: 392.875
Hydrophobic surface: 611.664	Hydrophilic surface: 91.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.