MMsINC Database Search


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MMsINC code: MMs00798570

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(CCCC[NH+]1CCN(CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H28N2O/c1-22-14-16-23(17-15-22)13-5-6-18-24-21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1275 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.18541	SlogP: 2.3429	Reactive groups: 0

Topological Properties
Globularity: 0.0177676	Sterimol/B1: 2.83039	Sterimol/B2: 2.8851	Sterimol/B3: 3.63546
Sterimol/B4: 5.60693	Sterimol/L: 23.033

Surface and Volume Properties
Accessible surface: 667.876	Positive charged surface: 506.528	Negative charged surface: 156.417	Volume: 357.375
Hydrophobic surface: 634.699	Hydrophilic surface: 33.177

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:

MMs00798569
CHEMBRIDGE-ZINC04841385