MMsINC Database Search


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MMsINC code: MMs00554028

Type: Ionized
Formula: C₂₄H₂₉N₂O₅+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(OC)=O)c1ccccc1)CC

InChI:

InChI=1/C24H28N2O5/c1-3-31-23(29)24(19-7-5-4-6-8-19)13-15-26(16-14-24)17-21(27)25-20-11-9-18(10-12-20)22(28)30-2/h4-12H,3,13-17H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4139 kcal/mol

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -4.70845	SlogP: 1.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0816122	Sterimol/B1: 2.10073	Sterimol/B2: 2.45128	Sterimol/B3: 7.6333
Sterimol/B4: 8.07545	Sterimol/L: 21.1585

Surface and Volume Properties
Accessible surface: 746.701	Positive charged surface: 516.479	Negative charged surface: 230.223	Volume: 422.25
Hydrophobic surface: 610.237	Hydrophilic surface: 136.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00554027
CHEMBLOCK-ZINC04491801