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MMsINC code: MMs01393079

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

o1c2c(cc1C(=O)NCC1([NH+]3CCOCC3)CCCCC1)cccc2

InChI:

InChI=1/C20H26N2O3/c23-19(18-14-16-6-2-3-7-17(16)25-18)21-15-20(8-4-1-5-9-20)22-10-12-24-13-11-22/h2-3,6-7,14H,1,4-5,8-13,15H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3033 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.76538	SlogP: 1.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0985524	Sterimol/B1: 3.42054	Sterimol/B2: 4.00237	Sterimol/B3: 5.31877
Sterimol/B4: 5.97719	Sterimol/L: 15.5536

Surface and Volume Properties
Accessible surface: 596.591	Positive charged surface: 447.597	Negative charged surface: 143.862	Volume: 343.125
Hydrophobic surface: 547.032	Hydrophilic surface: 49.559

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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Ions/Tautomers related molecules

MMs01393080
ENAMINE-ZINC03356595