MMsINC Database Search


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MMsINC code: MMs01581121

Type: Neutral
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(CC)c1ccccc1N1CC(CC1=O)C(=O)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C22H26N4O3/c1-2-29-19-8-4-3-7-18(19)26-16-17(15-21(26)27)22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,17H,2,11-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.806 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -2.61171	SlogP: 1.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0263841	Sterimol/B1: 2.39156	Sterimol/B2: 3.52566	Sterimol/B3: 3.52924
Sterimol/B4: 8.69733	Sterimol/L: 20.5574

Surface and Volume Properties
Accessible surface: 681.826	Positive charged surface: 492.362	Negative charged surface: 189.463	Volume: 388
Hydrophobic surface: 541.402	Hydrophilic surface: 140.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01581122
ENAMINE-ZINC05062489