MMsINC Database Search


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MMsINC code: MMs03402237

Type: Neutral
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c([nH]1)cccc2)CCCCCC

InChI:

InChI=1/C20H24N2O/c1-3-4-5-8-15-22-19-10-7-6-9-18(19)21-20(22)16-11-13-17(23-2)14-12-16/h6-7,9-14H,3-5,8,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9918 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -6.48488	SlogP: 4.9777	Reactive groups: 0

Topological Properties
Globularity: 0.11312	Sterimol/B1: 2.32786	Sterimol/B2: 2.93567	Sterimol/B3: 4.2611
Sterimol/B4: 11.5579	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 613.39	Positive charged surface: 442.445	Negative charged surface: 170.945	Volume: 328.25
Hydrophobic surface: 533.268	Hydrophilic surface: 80.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.