MMsINC Database Search


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MMsINC code: MMs03365750

Type: Neutral
Formula: C₂₀H₂₆N₃O+

SMILES:

Oc1ccc(cc1CNc1[n+](c2c([nH]1)cccc2)CCCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8363 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.51169	SlogP: 4.80452	Reactive groups: 0

Topological Properties
Globularity: 0.117413	Sterimol/B1: 2.21283	Sterimol/B2: 3.90629	Sterimol/B3: 4.43017
Sterimol/B4: 11.5402	Sterimol/L: 15.6859

Surface and Volume Properties
Accessible surface: 637.967	Positive charged surface: 437.402	Negative charged surface: 200.565	Volume: 341.875
Hydrophobic surface: 525.26	Hydrophilic surface: 112.707

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.