MMsINC Database Search


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MMsINC code: MMs03417376

Type: Neutral
Formula: C₂₄H₂₆N₃O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CCNC(=O)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H25N3O2/c1-18(28)25-15-14-24-26-21-11-4-5-12-22(21)27(24)16-7-17-29-23-13-6-9-19-8-2-3-10-20(19)23/h2-6,8-13H,7,14-17H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4982 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.64535	SlogP: 4.02267	Reactive groups: 0

Topological Properties
Globularity: 0.12872	Sterimol/B1: 2.06905	Sterimol/B2: 4.924	Sterimol/B3: 5.04079
Sterimol/B4: 12.4306	Sterimol/L: 17.2819

Surface and Volume Properties
Accessible surface: 703.801	Positive charged surface: 443.097	Negative charged surface: 250.554	Volume: 392.375
Hydrophobic surface: 597.183	Hydrophilic surface: 106.618

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.