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MMsINC code: MMs02828295

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O1CC[NH+](CC1)CCOCCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C20H28N2O2/c1-3-7-19-17(5-1)18-6-2-4-8-20(18)22(19)12-16-24-15-11-21-9-13-23-14-10-21/h1,3,5,7H,2,4,6,8-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4917 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -2.96522	SlogP: 1.71814	Reactive groups: 0

Topological Properties
Globularity: 0.0673346	Sterimol/B1: 2.42245	Sterimol/B2: 3.54504	Sterimol/B3: 4.16819
Sterimol/B4: 9.13572	Sterimol/L: 16.0079

Surface and Volume Properties
Accessible surface: 616.255	Positive charged surface: 501.401	Negative charged surface: 109.715	Volume: 346.625
Hydrophobic surface: 574.723	Hydrophilic surface: 41.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02828294
PUBCHEM-ZINC01856466