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MMsINC code: MMs03374743

Type: Ionized
Formula: C₂₀H₂₉N₂O+

SMILES:

O=C(N)C(C(C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H28N2O/c1-15(2)20(19(21)23,13-8-14-22(3)4)18-12-7-10-16-9-5-6-11-17(16)18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,21,23)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0559 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.96016	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 0.196854	Sterimol/B1: 2.4232	Sterimol/B2: 4.33395	Sterimol/B3: 6.40599
Sterimol/B4: 7.03851	Sterimol/L: 14.9948

Surface and Volume Properties
Accessible surface: 581.683	Positive charged surface: 424.911	Negative charged surface: 149.43	Volume: 344.875
Hydrophobic surface: 423.871	Hydrophilic surface: 157.812

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:

MMs03374742
PUBCHEM-ZINC05761471