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MMsINC code: MMs00848974

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+]1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H28N2O/c1-15-9-11-16(12-10-15)18(21-13-5-6-14-21)19(22)20-17-7-3-2-4-8-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,20,22)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1412 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.90195	SlogP: 2.25922	Reactive groups: 0

Topological Properties
Globularity: 0.0911337	Sterimol/B1: 2.15106	Sterimol/B2: 3.49924	Sterimol/B3: 3.96964
Sterimol/B4: 10.9605	Sterimol/L: 14.7371

Surface and Volume Properties
Accessible surface: 596.753	Positive charged surface: 459.411	Negative charged surface: 137.342	Volume: 332.375
Hydrophobic surface: 556.072	Hydrophilic surface: 40.681

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:

MMs00848973
CHEMDIV-ZINC00270361