MMsINC Database Search


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MMsINC code: MMs03242683

Type: Neutral
Formula: C₂₆H₂₄N₃O₂+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1nc(cc(n1)C)C)CC

InChI:

InChI=1/C26H24N3O2/c1-4-31-25(30)24-17-22(20-11-7-5-8-12-20)16-23(21-13-9-6-10-14-21)29(24)26-27-18(2)15-19(3)28-26/h5-17H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.674 kcal/mol

Physical Properties
Molecular Weight: 410.497 g/mol	logS: -7.63502	SlogP: 4.88084	Reactive groups: 0

Topological Properties
Globularity: 0.0913612	Sterimol/B1: 2.47268	Sterimol/B2: 4.22614	Sterimol/B3: 4.95364
Sterimol/B4: 10.4071	Sterimol/L: 16.2038

Surface and Volume Properties
Accessible surface: 657.684	Positive charged surface: 376.247	Negative charged surface: 268.427	Volume: 408
Hydrophobic surface: 589.047	Hydrophilic surface: 68.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.