MMsINC Database Search


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MMsINC code: MMs02644461

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C21H28N2O/c1-3-18-9-11-19(12-10-18)17-22-13-15-23(16-14-22)20-7-5-6-8-21(20)24-4-2/h5-12H,3-4,13-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.071 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.46926	SlogP: 2.81917	Reactive groups: 0

Topological Properties
Globularity: 0.0596384	Sterimol/B1: 3.29042	Sterimol/B2: 4.07337	Sterimol/B3: 5.22197
Sterimol/B4: 5.57567	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 620.219	Positive charged surface: 456.5	Negative charged surface: 163.719	Volume: 357.875
Hydrophobic surface: 549.724	Hydrophilic surface: 70.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02644460
PUBCHEM-ZINC00240125