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MMsINC code: MMs02846435

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCN1c2c(cccc2)C(OC)(c2ccccc2)C1=O

InChI:

InChI=1/C22H26N2O3/c1-26-22(18-8-3-2-4-9-18)19-10-5-6-11-20(19)24(21(22)25)13-7-12-23-14-16-27-17-15-23/h2-6,8-11H,7,12-17H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.663 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -3.88067	SlogP: 1.5399	Reactive groups: 0

Topological Properties
Globularity: 0.152629	Sterimol/B1: 2.31846	Sterimol/B2: 3.76031	Sterimol/B3: 7.033
Sterimol/B4: 7.96215	Sterimol/L: 15.4358

Surface and Volume Properties
Accessible surface: 648.399	Positive charged surface: 474.448	Negative charged surface: 173.951	Volume: 375.5
Hydrophobic surface: 584.531	Hydrophilic surface: 63.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02846434
PUBCHEM-ZINC02006305