MMsINC Database Search


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MMsINC code: MMs01354551

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H25N3O2/c26-19(17-27-21-9-5-7-18-6-1-2-8-20(18)21)16-24-12-14-25(15-13-24)22-10-3-4-11-23-22/h1-11,19,26H,12-17H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.139 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -3.90781	SlogP: 1.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0339351	Sterimol/B1: 2.91322	Sterimol/B2: 3.26291	Sterimol/B3: 4.27021
Sterimol/B4: 7.1676	Sterimol/L: 21.1378

Surface and Volume Properties
Accessible surface: 664.583	Positive charged surface: 467.646	Negative charged surface: 186.356	Volume: 370.75
Hydrophobic surface: 595.129	Hydrophilic surface: 69.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01354550
ENAMINE-ZINC03293423