MMsINC Database Search


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MMsINC code: MMs00061647

Type: Ionized
Formula: C₂₁H₂₇N₃O+2

SMILES:

O(C)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O/c1-25-19-8-6-17(7-9-19)15-23-10-12-24(13-11-23)16-18-14-22-21-5-3-2-4-20(18)21/h2-9,14,22H,10-13,15-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.33 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -3.36246	SlogP: 1.1929	Reactive groups: 0

Topological Properties
Globularity: 0.0976732	Sterimol/B1: 2.3704	Sterimol/B2: 4.53822	Sterimol/B3: 4.67253
Sterimol/B4: 7.42612	Sterimol/L: 18.0192

Surface and Volume Properties
Accessible surface: 631.958	Positive charged surface: 470.813	Negative charged surface: 158.095	Volume: 357.625
Hydrophobic surface: 539.381	Hydrophilic surface: 92.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00061646
ASINEX-ZINC00036472