MMsINC Database Search


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MMsINC code: MMs01581166

Type: Neutral
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)N2CCN(CC2)c2[nH+]cccc2)cc1

InChI:

InChI=1/C22H26N4O3/c1-2-29-19-8-6-18(7-9-19)26-16-17(15-21(26)27)22(28)25-13-11-24(12-14-25)20-5-3-4-10-23-20/h3-10,17H,2,11-16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7932 kcal/mol

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

Topological Properties
Globularity: 0.0372812	Sterimol/B1: 2.81989	Sterimol/B2: 2.98397	Sterimol/B3: 4.31128
Sterimol/B4: 5.8586	Sterimol/L: 23.2917

Surface and Volume Properties
Accessible surface: 698.139	Positive charged surface: 505.612	Negative charged surface: 192.527	Volume: 390.125
Hydrophobic surface: 552.278	Hydrophilic surface: 145.861

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

MMs01581167
ENAMINE-ZINC05062523