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MMsINC code: MMs00799860

Type: Ionized
Formula: C₂₆H₂₇N₂O₃+

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H26N2O3/c1-20(29)31-24-14-8-13-23(19-24)26(30)28-17-15-27(16-18-28)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,25H,15-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.742 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -5.33668	SlogP: 2.8377	Reactive groups: 0

Topological Properties
Globularity: 0.139641	Sterimol/B1: 2.34504	Sterimol/B2: 5.54903	Sterimol/B3: 5.97419
Sterimol/B4: 7.63292	Sterimol/L: 18.4765

Surface and Volume Properties
Accessible surface: 731.941	Positive charged surface: 448.825	Negative charged surface: 283.116	Volume: 422.375
Hydrophobic surface: 644.89	Hydrophilic surface: 87.051

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:

MMs00799859
CHEMBRIDGE-ZINC04842540