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PUBCHEM-ZINC06792111

MMsINC code: MMs03860498

Type: Ionized
Formula: C₂₃H₃₀N₃O₅+

SMILES:

O1CC[NH+](CC1)Cc1cc(cc(O)c1)C(=O)NC(C(=O)N(Cc1ccccc1)C)CO

InChI:

InChI=1/C23H29N3O5/c1-25(14-17-5-3-2-4-6-17)23(30)21(16-27)24-22(29)19-11-18(12-20(28)13-19)15-26-7-9-31-10-8-26/h2-6,11-13,21,27-28H,7-10,14-16H2,1H3,(H,24,29)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -2.93954	SlogP: 0.0894	Reactive groups: 0

Topological Properties
Globularity: 0.0566194	Sterimol/B1: 2.37683	Sterimol/B2: 4.03925	Sterimol/B3: 4.87832
Sterimol/B4: 8.12815	Sterimol/L: 20.9754

Surface and Volume Properties
Accessible surface: 726.963	Positive charged surface: 526.583	Negative charged surface: 200.379	Volume: 421
Hydrophobic surface: 550.153	Hydrophilic surface: 176.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03860497
PUBCHEM-ZINC06792111