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MMsINC code: MMs01389421

Type: Neutral
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)COc1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H28N2O3/c25-22(23-11-6-12-24-13-15-26-16-14-24)18-27-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4271 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -3.77751	SlogP: 1.07757	Reactive groups: 0

Topological Properties
Globularity: 0.0611892	Sterimol/B1: 2.44287	Sterimol/B2: 3.2938	Sterimol/B3: 4.18029
Sterimol/B4: 9.59401	Sterimol/L: 18.4611

Surface and Volume Properties
Accessible surface: 667.591	Positive charged surface: 499.943	Negative charged surface: 167.648	Volume: 385.375
Hydrophobic surface: 586.625	Hydrophilic surface: 80.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01389422
ENAMINE-ZINC03350752