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MMsINC code: MMs01052242

Type: Ionized
Formula: C₂₀H₃₂N₃O+

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)C[NH+]1CCCCC1

InChI:

InChI=1/C20H31N3O/c1-2-17-6-8-19(9-7-17)21-20(24)23-14-10-18(11-15-23)16-22-12-4-3-5-13-22/h6-9,18H,2-5,10-16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3883 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -3.5677	SlogP: 2.56167	Reactive groups: 0

Topological Properties
Globularity: 0.0510212	Sterimol/B1: 3.64992	Sterimol/B2: 3.81486	Sterimol/B3: 3.84257
Sterimol/B4: 5.59261	Sterimol/L: 20.539

Surface and Volume Properties
Accessible surface: 651.752	Positive charged surface: 506.808	Negative charged surface: 144.944	Volume: 358.125
Hydrophobic surface: 576.491	Hydrophilic surface: 75.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01052241
CHEMDIV-ZINC06877142