MMsINC Database Search


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MMsINC code: MMs03894165

Type: Ionized
Formula: C₂₃H₂₆N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25N3/c1-3-9-20(10-4-1)23(21-11-5-2-6-12-21)26-17-15-25(16-18-26)19-22-13-7-8-14-24-22/h1-14,23H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.487 kcal/mol

Physical Properties
Molecular Weight: 344.482 g/mol	logS: -3.70925	SlogP: 2.9336	Reactive groups: 0

Topological Properties
Globularity: 0.110693	Sterimol/B1: 2.22584	Sterimol/B2: 3.75042	Sterimol/B3: 4.00392
Sterimol/B4: 9.48931	Sterimol/L: 16.619

Surface and Volume Properties
Accessible surface: 645.961	Positive charged surface: 442.96	Negative charged surface: 203	Volume: 370.25
Hydrophobic surface: 619.133	Hydrophilic surface: 26.828

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

MMs03894164
PUBCHEM-ZINC06896603