MMsINC Database Search


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MMsINC code: MMs03448357

Type: Neutral
Formula: C₂₀H₂₆N₃O+

SMILES:

Oc1ccccc1CNc1[n+](c2c([nH]1)cccc2)CCCCCC

InChI:

InChI=1/C20H25N3O/c1-2-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24/h5-8,10-13H,2-4,9,14-15H2,1H3,(H2,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9093 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.55299	SlogP: 4.8862	Reactive groups: 0

Topological Properties
Globularity: 0.100985	Sterimol/B1: 2.29837	Sterimol/B2: 3.40733	Sterimol/B3: 4.22292
Sterimol/B4: 12.2266	Sterimol/L: 14.3337

Surface and Volume Properties
Accessible surface: 639.884	Positive charged surface: 439.706	Negative charged surface: 200.178	Volume: 343.25
Hydrophobic surface: 522.048	Hydrophilic surface: 117.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.