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MMsINC code: MMs01592728

Type: Neutral
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C23H22N2O3/c1-28-23(27)19-12-14-20(15-13-19)25-21(26)16-24-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22,24H,16H2,1H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2931 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -5.24705	SlogP: 2.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0672682	Sterimol/B1: 3.48983	Sterimol/B2: 4.65954	Sterimol/B3: 4.88034
Sterimol/B4: 7.12087	Sterimol/L: 19.0716

Surface and Volume Properties
Accessible surface: 699.506	Positive charged surface: 433.787	Negative charged surface: 265.719	Volume: 377.75
Hydrophobic surface: 597.666	Hydrophilic surface: 101.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01592729
ENAMINE-ZINC05131483