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CHEMBRIDGE-ZINC04954304

MMsINC code: MMs00814560

Type: Ionized
Formula: C₂₃H₂₇N₂O₄+

SMILES:

Oc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H26N2O4/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(26)10-8-16)25(12-11-24(3)4)23(29)22(19)28/h5-10,13,19-20,26H,11-12H2,1-4H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9272 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -4.22033	SlogP: 1.20054	Reactive groups: 0

Topological Properties
Globularity: 0.181711	Sterimol/B1: 2.19908	Sterimol/B2: 2.60072	Sterimol/B3: 7.18617
Sterimol/B4: 8.93362	Sterimol/L: 15.8353

Surface and Volume Properties
Accessible surface: 641.169	Positive charged surface: 441.959	Negative charged surface: 199.21	Volume: 394.5
Hydrophobic surface: 442.055	Hydrophilic surface: 199.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00814554
CHEMBRIDGE-ZINC04954304