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MMsINC code: MMs02248013

Type: Ionized
Formula: C₂₃H₂₄NO₂+

SMILES:

O(Cc1ccccc1)C(=O)C(C[NH2+]Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c25-23(26-18-20-12-6-2-7-13-20)22(21-14-8-3-9-15-21)17-24-16-19-10-4-1-5-11-19/h1-15,22,24H,16-18H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1861 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -4.98099	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.0739682	Sterimol/B1: 2.90458	Sterimol/B2: 4.61933	Sterimol/B3: 5.20916
Sterimol/B4: 5.51565	Sterimol/L: 18.7237

Surface and Volume Properties
Accessible surface: 670.145	Positive charged surface: 405.532	Negative charged surface: 264.613	Volume: 367.375
Hydrophobic surface: 614.066	Hydrophilic surface: 56.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02248012
NCID-ZINC01593626