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MMsINC code: MMs03964322

Type: Ionized
Formula: C₂₆H₂₉N₂O₃+

SMILES:

O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H28N2O3/c1-30-24-12-13-25(31-2)23(18-24)19-27-14-16-28(17-15-27)26(29)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.763 kcal/mol

Physical Properties
Molecular Weight: 417.529 g/mol	logS: -5.7424	SlogP: 3.1781	Reactive groups: 0

Topological Properties
Globularity: 0.0407077	Sterimol/B1: 2.56991	Sterimol/B2: 3.3347	Sterimol/B3: 4.46445
Sterimol/B4: 8.9595	Sterimol/L: 21.9787

Surface and Volume Properties
Accessible surface: 748.409	Positive charged surface: 538.649	Negative charged surface: 205.192	Volume: 431.125
Hydrophobic surface: 688.13	Hydrophilic surface: 60.279

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03964321
VITASM-ZINC04745916