MMsINC Database Search


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MMsINC code: MMs00153019

Type: Ionized
Formula: C₂₂H₂₅N₂O₃+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCC[NH+](C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,19,26H,9,14-15H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4368 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -3.93787	SlogP: 1.895	Reactive groups: 1

Topological Properties
Globularity: 0.262031	Sterimol/B1: 4.08909	Sterimol/B2: 5.03825	Sterimol/B3: 5.93981
Sterimol/B4: 7.71024	Sterimol/L: 15.1833

Surface and Volume Properties
Accessible surface: 641.831	Positive charged surface: 440.727	Negative charged surface: 201.103	Volume: 372.125
Hydrophobic surface: 477.792	Hydrophilic surface: 164.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00153015
ASINEX-ZINC00717086