MMsINC Database Search


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MMsINC code: MMs03459376

Type: Neutral
Formula: C₂₅H₂₄N₃O₂+

SMILES:

O=C(Nc1cc2c(c3c([n+](CC)c2-c2ccccc2)cc(NC(=O)C)cc3)cc1)C

InChI:

InChI=1/C25H23N3O2/c1-4-28-24-15-20(27-17(3)30)11-13-22(24)21-12-10-19(26-16(2)29)14-23(21)25(28)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.122 kcal/mol

Physical Properties
Molecular Weight: 398.486 g/mol	logS: -6.86221	SlogP: 5.1506	Reactive groups: 0

Topological Properties
Globularity: 0.0443153	Sterimol/B1: 2.02195	Sterimol/B2: 4.01683	Sterimol/B3: 4.72936
Sterimol/B4: 8.45817	Sterimol/L: 18.065

Surface and Volume Properties
Accessible surface: 667.866	Positive charged surface: 399.585	Negative charged surface: 252.433	Volume: 392
Hydrophobic surface: 531.066	Hydrophilic surface: 136.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.