MMsINC Database Search


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MMsINC code: MMs01828053

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2C(=O)C([NH+]2CCN(CC2)c2ccccc2)C)cc1

InChI:

InChI=1/C22H25N3O2/c1-16(24-10-12-25(13-11-24)17-6-4-3-5-7-17)22(26)20-15-23-21-9-8-18(27-2)14-19(20)21/h3-9,14-16,23H,10-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.164 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -4.10137	SlogP: 2.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0478877	Sterimol/B1: 2.51203	Sterimol/B2: 2.97334	Sterimol/B3: 5.32687
Sterimol/B4: 7.68267	Sterimol/L: 19.5458

Surface and Volume Properties
Accessible surface: 655.842	Positive charged surface: 452.223	Negative charged surface: 197.642	Volume: 374
Hydrophobic surface: 543.069	Hydrophilic surface: 112.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01828052
IBS-ZINC02304062