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MMsINC code: MMs00913517

Type: Ionized
Formula: C₂₇H₂₉N₂O₃+

SMILES:

Oc1ccc2n(Cc3ccccc3)c(-c3ccccc3)c(c2c1C[NH+](C)C)C(OCC)=O

InChI:

InChI=1/C27H28N2O3/c1-4-32-27(31)25-24-21(18-28(2)3)23(30)16-15-22(24)29(17-19-11-7-5-8-12-19)26(25)20-13-9-6-10-14-20/h5-16,30H,4,17-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1687 kcal/mol

Physical Properties
Molecular Weight: 429.54 g/mol	logS: -5.92592	SlogP: 4.4162	Reactive groups: 0

Topological Properties
Globularity: 0.15569	Sterimol/B1: 2.491	Sterimol/B2: 2.87305	Sterimol/B3: 6.14793
Sterimol/B4: 10.9699	Sterimol/L: 15.453

Surface and Volume Properties
Accessible surface: 687.987	Positive charged surface: 502.294	Negative charged surface: 182.825	Volume: 437.625
Hydrophobic surface: 570.825	Hydrophilic surface: 117.162

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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Parent related molecule:

MMs00913516
CHEMDIV-ZINC03646708