MMsINC Database Search


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MMsINC code: MMs02199796

Type: Neutral
Formula: C₂₈H₂₁N₂O₂+

SMILES:

o1c(cnc1-c1cc[n+](cc1)CC(=O)c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H21N2O2/c31-26(23-13-11-22(12-14-23)21-7-3-1-4-8-21)20-30-17-15-25(16-18-30)28-29-19-27(32-28)24-9-5-2-6-10-24/h1-19H,20H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.199 kcal/mol

Physical Properties
Molecular Weight: 417.488 g/mol	logS: -8.41736	SlogP: 6.1124	Reactive groups: 0

Topological Properties
Globularity: 0.0256999	Sterimol/B1: 3.35268	Sterimol/B2: 3.56288	Sterimol/B3: 3.97636
Sterimol/B4: 4.9771	Sterimol/L: 25.4563

Surface and Volume Properties
Accessible surface: 750.023	Positive charged surface: 423.679	Negative charged surface: 315.273	Volume: 414.25
Hydrophobic surface: 665.618	Hydrophilic surface: 84.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.