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PUBCHEM-ZINC05605385

MMsINC code: MMs03322573

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(C(=O)\C(=C/OC)\C1CC2[NH+](CC1C=C)CCc1c2[nH]c2c1cccc2)C

InChI:

InChI=1/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/p+1/b18-13-/t14-,17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4897 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -3.24307	SlogP: 2.27087	Reactive groups: 0

Topological Properties
Globularity: 0.155272	Sterimol/B1: 2.11012	Sterimol/B2: 5.23702	Sterimol/B3: 6.46232
Sterimol/B4: 7.11144	Sterimol/L: 16.3868

Surface and Volume Properties
Accessible surface: 640.497	Positive charged surface: 473.371	Negative charged surface: 162.41	Volume: 370.875
Hydrophobic surface: 543.173	Hydrophilic surface: 97.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03322572
PUBCHEM-ZINC05605385