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MMsINC code: MMs01713111

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(Nc1ccc(cc1)C)CNC1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O/c1-16-7-9-18(10-8-16)22-20(24)13-21-19-11-12-23(15-19)14-17-5-3-2-4-6-17/h2-10,19,21H,11-15H2,1H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.776 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.81984	SlogP: 1.64692	Reactive groups: 0

Topological Properties
Globularity: 0.0270464	Sterimol/B1: 2.76216	Sterimol/B2: 3.23686	Sterimol/B3: 3.74113
Sterimol/B4: 6.34289	Sterimol/L: 21.2033

Surface and Volume Properties
Accessible surface: 647.262	Positive charged surface: 438.142	Negative charged surface: 209.12	Volume: 346.125
Hydrophobic surface: 567.393	Hydrophilic surface: 79.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01713110
ENAMINE-ZINC06935276