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MMsINC code: MMs03064828

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(CC)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C21H24N2O/c1-4-24-19-12-14(3)13(2)11-17(19)20-21-16(9-10-22-20)15-7-5-6-8-18(15)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6517 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.82101	SlogP: 3.48781	Reactive groups: 0

Topological Properties
Globularity: 0.153308	Sterimol/B1: 2.08431	Sterimol/B2: 2.90935	Sterimol/B3: 5.4873
Sterimol/B4: 9.43219	Sterimol/L: 15.097

Surface and Volume Properties
Accessible surface: 602.877	Positive charged surface: 422.171	Negative charged surface: 175.405	Volume: 339.375
Hydrophobic surface: 530.472	Hydrophilic surface: 72.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03064827
PUBCHEM-ZINC03737735