MMsINC Database Search


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MMsINC code: MMs03392121

Type: Ionized
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-15-9-11-17(12-10-15)20(25)18-19(16-7-5-4-6-8-16)24(14-13-23(2)3)22(27)21(18)26/h4-12,18-19H,13-14H2,1-3H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6136 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.10836	SlogP: 1.18652	Reactive groups: 0

Topological Properties
Globularity: 0.0927415	Sterimol/B1: 3.2727	Sterimol/B2: 4.69122	Sterimol/B3: 5.66064
Sterimol/B4: 5.81656	Sterimol/L: 17.5351

Surface and Volume Properties
Accessible surface: 628.858	Positive charged surface: 427.889	Negative charged surface: 200.97	Volume: 371.25
Hydrophobic surface: 472.101	Hydrophilic surface: 156.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03392115
PUBCHEM-ZINC05800621