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MMsINC code: MMs02561785

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O(C)c1cc2c(NC(C)=C(C[NH+](CC)C3CCCCC3)C2=O)cc1

InChI:

InChI=1/C20H28N2O2/c1-4-22(15-8-6-5-7-9-15)13-18-14(2)21-19-11-10-16(24-3)12-17(19)20(18)23/h10-12,15H,4-9,13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5624 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -3.94564	SlogP: 2.8149	Reactive groups: 1

Topological Properties
Globularity: 0.11882	Sterimol/B1: 2.52693	Sterimol/B2: 4.20438	Sterimol/B3: 6.60779
Sterimol/B4: 6.95512	Sterimol/L: 16.3806

Surface and Volume Properties
Accessible surface: 603.958	Positive charged surface: 468.52	Negative charged surface: 135.439	Volume: 347.5
Hydrophobic surface: 541.265	Hydrophilic surface: 62.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02561784
OTAVA-ZINC01772920