MMsINC Database Search


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MMsINC code: MMs03064550

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2cccc1)C(C)C

InChI:

InChI=1/C21H24N2O/c1-13(2)14-8-9-19(24-3)17(12-14)20-21-16(10-11-22-20)15-6-4-5-7-18(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9111 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -5.05032	SlogP: 3.60427	Reactive groups: 0

Topological Properties
Globularity: 0.194636	Sterimol/B1: 2.51702	Sterimol/B2: 3.83925	Sterimol/B3: 4.58371
Sterimol/B4: 9.50307	Sterimol/L: 14.0242

Surface and Volume Properties
Accessible surface: 605.718	Positive charged surface: 450.173	Negative charged surface: 150.991	Volume: 338.25
Hydrophobic surface: 515.839	Hydrophilic surface: 89.879

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

search links for this molecule:

Parent related molecule:

MMs03064549
PUBCHEM-ZINC03737334