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MMsINC code: MMs03186630

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(C)c1ccccc1CNC(=O)C[NH+]1CCC(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H28N2O3/c1-17-7-9-18(10-8-17)23(27)19-11-13-25(14-12-19)16-22(26)24-15-20-5-3-4-6-21(20)28-2/h3-10,19H,11-16H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7162 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.33692	SlogP: 2.06402	Reactive groups: 0

Topological Properties
Globularity: 0.0671016	Sterimol/B1: 3.17824	Sterimol/B2: 3.45451	Sterimol/B3: 5.09084
Sterimol/B4: 7.9373	Sterimol/L: 19.7378

Surface and Volume Properties
Accessible surface: 710.026	Positive charged surface: 510.207	Negative charged surface: 199.819	Volume: 393.375
Hydrophobic surface: 612.476	Hydrophilic surface: 97.55

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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Parent related molecule:

MMs03186629
PUBCHEM-ZINC04966892